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 3hiy_1_B DATA FIRST_RESID 3 DATA SEQUENCE VAKREFIRGX XAHYRASLPP PEHSVVIHEL QKRVLDIGXL AVNKAHVELF DATA SEQUENCE GSHVSGFCTP HSDADISLTY RNFSPWLQGX ERVDEQNNKR XTRFGKEASA DATA SEQUENCE XGXEDVRYIR ARIPVVQFTD GVTGIHCDVS IGNIGGVENS KILCAIRQVF DATA SEQUENCE PDFYGAYIHL VKAWGKAREV IAPERSTFNS FTVTTXALXV LQELGLLPVF DATA SEQUENCE SKPTGEFGEL TVADAEXLLQ EFKLPPIYDS LHDDDEKLGE AVFFCLQRFA DATA SEQUENCE EYYAKYDFSA GTVSLIHPRR HRTVYERVVR RHLELLGSRK RLEWEKHIAE DATA SEQUENCE HKEDGPLDEN DFSASXQNET TQRPSNSPYV VEDFVNYVNC GRRVQASRVR DATA SEQUENCE HIQQEFNRLR EXLIDKESEL KFDEVFRESD TV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.109 176.094 0.025 0.000 1.182 3 V CA 0.000 62.308 62.300 0.013 0.000 1.235 3 V CB 0.000 31.833 31.823 0.017 0.000 1.184 4 A N 0.495 123.331 122.820 0.028 0.000 1.873 4 A HA -0.163 4.158 4.320 0.002 0.000 0.215 4 A C 1.983 179.602 177.584 0.059 0.000 1.186 4 A CA 2.439 54.509 52.037 0.054 0.000 0.616 4 A CB -0.405 18.622 19.000 0.045 0.000 0.823 4 A HN 0.498 nan 8.150 nan 0.000 0.442 5 K N -0.407 119.984 120.400 -0.015 0.000 2.032 5 K HA -0.203 4.118 4.320 0.002 0.000 0.209 5 K C 2.337 178.901 176.600 -0.059 0.000 1.048 5 K CA 1.717 57.938 56.287 -0.110 0.000 0.927 5 K CB -0.231 32.148 32.500 -0.202 0.000 0.712 5 K HN 0.410 nan 8.250 nan 0.000 0.441 6 R N 0.229 120.709 120.500 -0.035 0.000 2.152 6 R HA -0.132 4.209 4.340 0.002 0.000 0.232 6 R C 1.756 178.068 176.300 0.020 0.000 1.117 6 R CA 1.379 57.469 56.100 -0.017 0.000 0.981 6 R CB 0.089 30.381 30.300 -0.013 0.000 0.870 6 R HN 0.199 nan 8.270 nan 0.000 0.451 7 E N -0.359 119.876 120.200 0.059 0.000 2.170 7 E HA -0.110 4.241 4.350 0.002 0.000 0.191 7 E C 1.467 178.135 176.600 0.113 0.000 0.981 7 E CA 0.513 56.955 56.400 0.070 0.000 0.830 7 E CB -0.222 29.525 29.700 0.079 0.000 0.775 7 E HN 0.278 nan 8.360 nan 0.000 0.470 8 F N 1.385 121.358 119.950 0.039 0.000 2.075 8 F HA -0.175 4.353 4.527 0.002 0.000 0.297 8 F C 2.186 178.044 175.800 0.097 0.000 1.113 8 F CA 1.417 59.495 58.000 0.129 0.000 1.218 8 F CB -0.266 38.817 39.000 0.139 0.000 0.984 8 F HN -0.081 nan 8.300 nan 0.000 0.472 9 I N 0.064 120.737 120.570 0.171 0.000 2.264 9 I HA -0.323 3.848 4.170 0.002 0.000 0.248 9 I C 2.744 178.840 176.117 -0.034 0.000 1.111 9 I CA 1.282 62.621 61.300 0.064 0.000 1.382 9 I CB -0.525 37.489 38.000 0.024 0.000 1.060 9 I HN 0.149 nan 8.210 nan 0.000 0.418 10 R N 1.143 121.617 120.500 -0.044 0.000 2.070 10 R HA -0.092 4.249 4.340 0.002 0.000 0.233 10 R C 1.395 177.594 176.300 -0.168 0.000 1.137 10 R CA 1.337 57.393 56.100 -0.073 0.000 0.945 10 R CB -0.708 29.563 30.300 -0.049 0.000 0.845 10 R HN 0.395 nan 8.270 nan 0.000 0.430 15 H N -0.498 118.437 119.070 -0.224 0.000 2.357 15 H HA -0.105 4.452 4.556 0.001 0.000 0.301 15 H C 1.798 177.133 175.328 0.011 0.000 1.082 15 H CA 2.356 58.333 56.048 -0.118 0.000 1.342 15 H CB -0.472 29.195 29.762 -0.159 0.000 1.389 15 H HN 0.603 nan 8.280 nan 0.000 0.511 16 Y N 1.848 122.229 120.300 0.135 0.000 2.145 16 Y HA -0.143 4.408 4.550 0.002 0.000 0.286 16 Y C 2.401 178.243 175.900 -0.096 0.000 1.145 16 Y CA 1.696 59.772 58.100 -0.040 0.000 1.148 16 Y CB -0.211 38.262 38.460 0.021 0.000 0.981 16 Y HN -0.005 nan 8.280 nan 0.000 0.507 17 R N 0.507 120.847 120.500 -0.266 0.000 2.200 17 R HA -0.068 4.273 4.340 0.002 0.000 0.234 17 R C 2.033 178.168 176.300 -0.274 0.000 1.127 17 R CA 1.036 56.934 56.100 -0.337 0.000 0.989 17 R CB -1.018 29.211 30.300 -0.118 0.000 0.869 17 R HN 0.504 nan 8.270 nan 0.000 0.459 18 A N -0.384 122.322 122.820 -0.189 0.000 2.275 18 A HA 0.117 4.437 4.320 0.002 0.000 0.212 18 A C 1.404 178.892 177.584 -0.161 0.000 1.201 18 A CA 0.273 52.219 52.037 -0.152 0.000 0.843 18 A CB 0.325 19.245 19.000 -0.132 0.000 0.873 18 A HN 0.120 nan 8.150 nan 0.000 0.492 19 S N -0.704 114.856 115.700 -0.233 0.000 2.578 19 S HA 0.312 4.783 4.470 0.002 0.000 0.228 19 S C 0.302 174.713 174.600 -0.315 0.000 1.022 19 S CA -0.426 57.636 58.200 -0.229 0.000 0.967 19 S CB -0.024 63.038 63.200 -0.230 0.000 0.914 19 S HN 0.445 nan 8.310 nan 0.000 0.515 20 L N 3.480 124.475 121.223 -0.379 0.000 2.455 20 L HA 0.205 4.546 4.340 0.002 0.000 0.272 20 L C -2.317 174.406 176.870 -0.245 0.000 1.174 20 L CA -1.719 52.929 54.840 -0.320 0.000 0.869 20 L CB -0.045 41.809 42.059 -0.340 0.000 1.130 20 L HN -0.056 nan 8.230 nan 0.000 0.474 21 P HA -0.016 nan 4.420 nan 0.000 0.261 21 P C -2.242 174.973 177.300 -0.141 0.000 1.173 21 P CA -0.594 62.319 63.100 -0.312 0.000 0.760 21 P CB -0.255 31.285 31.700 -0.266 0.000 0.783 22 P HA 0.051 nan 4.420 nan 0.000 0.271 22 P C -1.785 175.534 177.300 0.032 0.000 1.233 22 P CA -1.202 61.884 63.100 -0.024 0.000 0.789 22 P CB -0.272 31.427 31.700 -0.001 0.000 0.951 23 P HA -0.206 nan 4.420 nan 0.000 0.217 23 P C 1.205 178.535 177.300 0.050 0.000 1.151 23 P CA 1.759 64.877 63.100 0.030 0.000 0.849 23 P CB -0.125 31.584 31.700 0.015 0.000 0.787 24 E N -0.614 119.619 120.200 0.056 0.000 2.481 24 E HA -0.183 4.167 4.350 0.002 0.000 0.195 24 E C 1.738 178.375 176.600 0.062 0.000 1.047 24 E CA 0.527 56.955 56.400 0.046 0.000 0.867 24 E CB -1.101 28.618 29.700 0.033 0.000 0.858 24 E HN 0.335 nan 8.360 nan 0.000 0.513 25 H N 1.433 120.505 119.070 0.003 0.000 2.421 25 H HA -0.047 4.511 4.556 0.002 0.000 0.298 25 H C 2.188 177.525 175.328 0.015 0.000 1.087 25 H CA 1.956 58.009 56.048 0.009 0.000 1.330 25 H CB 0.040 29.812 29.762 0.017 0.000 1.388 25 H HN 0.176 nan 8.280 nan 0.000 0.526 26 S N -1.007 114.727 115.700 0.057 0.000 2.365 26 S HA -0.169 4.302 4.470 0.002 0.000 0.225 26 S C 2.260 176.841 174.600 -0.031 0.000 1.039 26 S CA 1.600 59.807 58.200 0.011 0.000 1.033 26 S CB -0.687 62.528 63.200 0.026 0.000 0.887 26 S HN 0.294 nan 8.310 nan 0.000 0.447 27 V N 1.368 121.268 119.914 -0.024 0.000 2.358 27 V HA -0.108 4.013 4.120 0.002 0.000 0.246 27 V C 2.506 178.592 176.094 -0.014 0.000 1.047 27 V CA 1.691 63.990 62.300 -0.001 0.000 1.035 27 V CB -0.703 31.119 31.823 -0.001 0.000 0.658 27 V HN 0.433 nan 8.190 nan 0.000 0.452 28 V N -0.085 119.770 119.914 -0.097 0.000 2.282 28 V HA -0.276 3.845 4.120 0.002 0.000 0.249 28 V C 2.305 178.287 176.094 -0.187 0.000 1.057 28 V CA 1.978 64.189 62.300 -0.148 0.000 1.032 28 V CB -0.517 31.174 31.823 -0.221 0.000 0.645 28 V HN 0.394 nan 8.190 nan 0.000 0.447 29 I N -0.266 120.137 120.570 -0.278 0.000 2.315 29 I HA -0.196 3.975 4.170 0.002 0.000 0.248 29 I C 2.386 178.436 176.117 -0.112 0.000 1.117 29 I CA 1.982 63.120 61.300 -0.269 0.000 1.404 29 I CB -1.365 36.426 38.000 -0.348 0.000 1.071 29 I HN 0.494 nan 8.210 nan 0.000 0.419 30 H N 1.392 120.383 119.070 -0.130 0.000 2.387 30 H HA -0.117 4.439 4.556 0.001 0.000 0.299 30 H C 2.059 177.346 175.328 -0.068 0.000 1.090 30 H CA 1.750 57.750 56.048 -0.080 0.000 1.332 30 H CB 0.278 30.005 29.762 -0.058 0.000 1.386 30 H HN 0.200 nan 8.280 nan 0.000 0.516 31 E N 0.091 120.229 120.200 -0.104 0.000 2.072 31 E HA -0.115 4.236 4.350 0.002 0.000 0.190 31 E C 2.341 178.860 176.600 -0.134 0.000 0.982 31 E CA 0.767 57.086 56.400 -0.136 0.000 0.803 31 E CB -0.362 29.308 29.700 -0.050 0.000 0.755 31 E HN 0.413 nan 8.360 nan 0.000 0.453 32 L N 1.855 123.012 121.223 -0.110 0.000 2.013 32 L HA -0.252 4.089 4.340 0.002 0.000 0.212 32 L C 2.222 179.047 176.870 -0.074 0.000 1.073 32 L CA 1.877 56.668 54.840 -0.081 0.000 0.753 32 L CB -0.530 41.470 42.059 -0.099 0.000 0.890 32 L HN 0.074 nan 8.230 nan 0.000 0.432 33 Q N -0.628 119.100 119.800 -0.119 0.000 2.096 33 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 33 Q C 2.272 178.197 176.000 -0.125 0.000 0.982 33 Q CA 2.032 57.767 55.803 -0.113 0.000 0.850 33 Q CB -0.138 28.515 28.738 -0.142 0.000 0.901 33 Q HN 0.566 nan 8.270 nan 0.000 0.422 34 K N 0.140 120.423 120.400 -0.195 0.000 2.097 34 K HA -0.115 4.206 4.320 0.002 0.000 0.206 34 K C 2.120 178.660 176.600 -0.100 0.000 1.049 34 K CA 0.822 57.007 56.287 -0.170 0.000 0.933 34 K CB -0.021 32.350 32.500 -0.216 0.000 0.717 34 K HN 0.076 nan 8.250 nan 0.000 0.442 35 R N 0.380 120.829 120.500 -0.084 0.000 2.066 35 R HA -0.093 4.248 4.340 0.002 0.000 0.232 35 R C 2.213 178.482 176.300 -0.051 0.000 1.131 35 R CA 1.219 57.276 56.100 -0.071 0.000 0.955 35 R CB -0.219 30.044 30.300 -0.061 0.000 0.851 35 R HN 0.012 nan 8.270 nan 0.000 0.432 36 V N 1.304 121.232 119.914 0.024 0.000 2.407 36 V HA -0.229 3.892 4.120 0.002 0.000 0.248 36 V C 2.185 178.357 176.094 0.130 0.000 1.055 36 V CA 1.340 63.726 62.300 0.144 0.000 1.049 36 V CB -0.447 31.524 31.823 0.247 0.000 0.662 36 V HN 0.275 nan 8.190 nan 0.000 0.455 37 L N 0.429 121.677 121.223 0.042 0.000 2.083 37 L HA -0.145 4.196 4.340 0.002 0.000 0.209 37 L C 2.052 178.927 176.870 0.008 0.000 1.083 37 L CA 1.981 56.836 54.840 0.024 0.000 0.752 37 L CB -0.886 41.152 42.059 -0.036 0.000 0.899 37 L HN 0.276 nan 8.230 nan 0.000 0.433 38 D N -0.191 120.187 120.400 -0.037 0.000 2.097 38 D HA -0.197 4.444 4.640 0.002 0.000 0.195 38 D C 2.287 178.526 176.300 -0.101 0.000 0.989 38 D CA 1.991 55.952 54.000 -0.065 0.000 0.827 38 D CB -0.167 40.583 40.800 -0.084 0.000 0.966 38 D HN 0.440 nan 8.370 nan 0.000 0.456 39 I N 1.133 121.603 120.570 -0.168 0.000 2.163 39 I HA -0.124 4.047 4.170 0.002 0.000 0.243 39 I C 1.823 177.810 176.117 -0.218 0.000 1.085 39 I CA 0.905 62.005 61.300 -0.333 0.000 1.347 39 I CB -0.724 36.881 38.000 -0.659 0.000 1.044 39 I HN -0.064 nan 8.210 nan 0.000 0.408 43 A N 0.462 123.280 122.820 -0.004 0.000 1.973 43 A HA 0.544 4.865 4.320 0.002 0.000 0.210 43 A C 0.674 178.262 177.584 0.006 0.000 1.200 43 A CA 1.112 53.155 52.037 0.011 0.000 0.707 43 A CB 0.397 19.448 19.000 0.085 0.000 0.862 43 A HN 0.171 nan 8.150 nan 0.000 0.461 44 V N -2.450 117.483 119.914 0.033 0.000 3.078 44 V HA 0.608 4.729 4.120 0.002 0.000 0.311 44 V C -1.361 174.769 176.094 0.059 0.000 1.138 44 V CA -1.426 60.883 62.300 0.015 0.000 1.007 44 V CB 1.385 33.219 31.823 0.019 0.000 1.045 44 V HN 0.245 nan 8.190 nan 0.000 0.432 45 N N 2.014 120.757 118.700 0.071 0.000 2.529 45 N HA 0.390 5.131 4.740 0.002 0.000 0.278 45 N C -0.307 175.288 175.510 0.142 0.000 1.146 45 N CA -0.438 52.668 53.050 0.093 0.000 0.980 45 N CB 0.446 38.984 38.487 0.086 0.000 1.124 45 N HN 0.805 nan 8.380 nan 0.000 0.458 46 K N -0.177 120.291 120.400 0.114 0.000 3.278 46 K HA -0.233 4.088 4.320 0.002 0.000 0.270 46 K C -0.749 175.942 176.600 0.151 0.000 0.955 46 K CA 0.261 56.620 56.287 0.120 0.000 0.723 46 K CB -1.274 31.294 32.500 0.114 0.000 1.382 46 K HN 0.770 nan 8.250 nan 0.000 0.461 47 A N 1.515 124.418 122.820 0.139 0.000 2.565 47 A HA 0.040 4.361 4.320 0.002 0.000 0.237 47 A C 0.210 177.891 177.584 0.162 0.000 1.053 47 A CA 0.529 52.655 52.037 0.147 0.000 0.755 47 A CB 0.150 19.221 19.000 0.117 0.000 0.980 47 A HN 0.473 nan 8.150 nan 0.000 0.506 48 H N 1.427 120.515 119.070 0.029 0.000 2.856 48 H HA 0.551 5.108 4.556 0.001 0.000 0.355 48 H C -2.055 173.261 175.328 -0.021 0.000 1.079 48 H CA -0.444 55.603 56.048 -0.001 0.000 1.240 48 H CB 1.794 31.542 29.762 -0.024 0.000 1.701 48 H HN 0.416 nan 8.280 nan 0.000 0.527 49 V N 5.083 124.711 119.914 -0.476 0.000 2.487 49 V HA 0.270 4.391 4.120 0.002 0.000 0.298 49 V C -0.303 175.601 176.094 -0.316 0.000 1.028 49 V CA -0.539 61.606 62.300 -0.257 0.000 0.860 49 V CB 1.824 33.576 31.823 -0.119 0.000 0.991 49 V HN 0.757 nan 8.190 nan 0.000 0.427 50 E N 3.388 123.527 120.200 -0.103 0.000 2.246 50 E HA 0.494 4.845 4.350 0.002 0.000 0.266 50 E C -1.495 175.171 176.600 0.110 0.000 0.880 50 E CA -0.846 55.551 56.400 -0.006 0.000 0.762 50 E CB 2.155 31.904 29.700 0.082 0.000 1.180 50 E HN 0.520 nan 8.360 nan 0.000 0.416 51 L N 5.142 126.425 121.223 0.099 0.000 2.397 51 L HA 0.388 4.729 4.340 0.002 0.000 0.271 51 L C -0.754 176.281 176.870 0.274 0.000 1.148 51 L CA 0.424 55.338 54.840 0.124 0.000 0.825 51 L CB 0.170 42.262 42.059 0.056 0.000 1.117 51 L HN 0.526 nan 8.230 nan 0.000 0.456 52 F N 1.806 121.758 119.950 0.003 0.000 3.084 52 F HA 0.959 5.486 4.527 0.001 0.000 0.336 52 F C 0.492 176.319 175.800 0.045 0.000 1.230 52 F CA -0.580 57.427 58.000 0.011 0.000 0.993 52 F CB 0.118 39.101 39.000 -0.030 0.000 1.496 52 F HN 0.841 nan 8.300 nan 0.000 0.522 53 G N 0.613 109.438 108.800 0.042 0.000 2.642 53 G HA2 -0.110 3.851 3.960 0.002 0.000 0.231 53 G HA3 -0.110 3.851 3.960 0.002 0.000 0.231 53 G C 0.609 175.543 174.900 0.057 0.000 1.338 53 G CA 0.748 45.829 45.100 -0.033 0.000 0.883 53 G HN 1.845 nan 8.290 nan 0.000 0.570 54 S N -1.492 114.225 115.700 0.028 0.000 2.399 54 S HA -0.140 4.331 4.470 0.002 0.000 0.231 54 S C 1.704 176.284 174.600 -0.034 0.000 1.022 54 S CA 2.141 60.359 58.200 0.029 0.000 0.983 54 S CB -0.449 62.764 63.200 0.021 0.000 0.803 54 S HN 0.833 nan 8.310 nan 0.000 0.480 55 H N 0.223 119.323 119.070 0.050 0.000 2.489 55 H HA 0.088 4.645 4.556 0.002 0.000 0.293 55 H C 1.837 177.191 175.328 0.043 0.000 1.066 55 H CA 1.320 57.402 56.048 0.057 0.000 1.305 55 H CB 0.007 29.800 29.762 0.051 0.000 1.386 55 H HN 0.275 nan 8.280 nan 0.000 0.551 56 V N -0.402 119.593 119.914 0.135 0.000 2.492 56 V HA -0.149 3.972 4.120 0.002 0.000 0.241 56 V C 2.315 178.431 176.094 0.035 0.000 1.041 56 V CA 1.436 63.794 62.300 0.098 0.000 1.057 56 V CB 0.022 31.919 31.823 0.123 0.000 0.711 56 V HN 0.544 nan 8.190 nan 0.000 0.468 57 S N 0.468 116.177 115.700 0.014 0.000 2.402 57 S HA 0.033 4.504 4.470 0.002 0.000 0.229 57 S C 1.824 176.229 174.600 -0.324 0.000 1.021 57 S CA 1.285 59.411 58.200 -0.122 0.000 0.974 57 S CB -0.082 63.114 63.200 -0.008 0.000 0.800 57 S HN 1.236 nan 8.310 nan 0.000 0.484 58 G N 0.274 108.971 108.800 -0.171 0.000 2.176 58 G HA2 -0.233 3.728 3.960 0.002 0.000 0.253 58 G HA3 -0.233 3.728 3.960 0.002 0.000 0.253 58 G C 0.008 174.842 174.900 -0.110 0.000 0.979 58 G CA 0.113 45.126 45.100 -0.145 0.000 0.641 58 G HN 0.528 nan 8.290 nan 0.000 0.530 59 F N 2.130 122.121 119.950 0.068 0.000 2.783 59 F HA 0.438 4.967 4.527 0.002 0.000 0.338 59 F C 1.695 177.516 175.800 0.034 0.000 1.178 59 F CA -0.721 57.324 58.000 0.075 0.000 1.343 59 F CB -0.969 38.074 39.000 0.071 0.000 1.496 59 F HN 0.485 nan 8.300 nan 0.000 0.583 60 C N -1.538 117.826 119.300 0.107 0.000 2.562 60 C HA 0.919 5.380 4.460 0.002 0.000 0.332 60 C C 0.540 175.513 174.990 -0.028 0.000 1.201 60 C CA -0.731 58.267 59.018 -0.034 0.000 1.803 60 C CB 0.983 28.547 27.740 -0.294 0.000 2.328 60 C HN 0.555 nan 8.230 nan 0.000 0.500 61 T N -1.962 112.578 114.554 -0.023 0.000 2.936 61 T HA 0.648 4.999 4.350 0.002 0.000 0.282 61 T C -1.758 172.846 174.700 -0.161 0.000 1.003 61 T CA -1.373 60.701 62.100 -0.044 0.000 1.005 61 T CB 1.335 70.283 68.868 0.134 0.000 1.097 61 T HN 0.602 nan 8.240 nan 0.000 0.532 62 P HA 0.027 nan 4.420 nan 0.000 0.242 62 P C 0.660 177.786 177.300 -0.291 0.000 1.197 62 P CA 0.749 63.631 63.100 -0.363 0.000 0.765 62 P CB -0.099 31.327 31.700 -0.456 0.000 0.936 63 H N -1.549 117.555 119.070 0.057 0.000 2.586 63 H HA 0.248 4.805 4.556 0.002 0.000 0.273 63 H C 0.524 175.902 175.328 0.084 0.000 0.997 63 H CA -0.033 56.061 56.048 0.077 0.000 1.177 63 H CB 0.037 29.836 29.762 0.062 0.000 1.471 63 H HN 0.073 nan 8.280 nan 0.000 0.538 64 S N 2.692 118.469 115.700 0.129 0.000 2.560 64 S HA 0.009 4.480 4.470 0.002 0.000 0.284 64 S C 0.593 175.310 174.600 0.195 0.000 1.327 64 S CA -0.431 57.812 58.200 0.071 0.000 1.055 64 S CB 0.807 63.928 63.200 -0.132 0.000 0.868 64 S HN 0.434 nan 8.310 nan 0.000 0.506 65 D N 0.779 121.278 120.400 0.165 0.000 2.384 65 D HA 0.417 5.057 4.640 0.002 0.000 0.244 65 D C -0.321 176.122 176.300 0.239 0.000 1.251 65 D CA -0.725 53.396 54.000 0.202 0.000 0.961 65 D CB 0.482 41.401 40.800 0.199 0.000 1.116 65 D HN 0.479 nan 8.370 nan 0.000 0.484 66 A N 0.483 123.344 122.820 0.068 0.000 2.273 66 A HA 0.350 4.671 4.320 0.002 0.000 0.315 66 A C -0.774 176.693 177.584 -0.195 0.000 1.256 66 A CA -0.901 51.121 52.037 -0.025 0.000 0.851 66 A CB 0.463 19.366 19.000 -0.162 0.000 1.172 66 A HN 0.498 nan 8.150 nan 0.000 0.508 67 D N 2.689 122.900 120.400 -0.316 0.000 2.280 67 D HA 0.453 5.094 4.640 0.002 0.000 0.243 67 D C -0.658 175.294 176.300 -0.581 0.000 1.129 67 D CA 0.421 54.005 54.000 -0.692 0.000 0.848 67 D CB 1.692 41.664 40.800 -1.381 0.000 1.107 67 D HN 0.410 nan 8.370 nan 0.000 0.471 68 I N 1.097 121.529 120.570 -0.230 0.000 2.466 68 I HA 0.082 4.253 4.170 0.002 0.000 0.289 68 I C 0.086 176.354 176.117 0.252 0.000 1.026 68 I CA -0.609 60.723 61.300 0.053 0.000 1.078 68 I CB 2.130 40.109 38.000 -0.036 0.000 1.249 68 I HN 0.136 nan 8.210 nan 0.000 0.429 69 S N 6.545 122.416 115.700 0.285 0.000 2.438 69 S HA 0.561 5.032 4.470 0.002 0.000 0.293 69 S C -0.814 173.740 174.600 -0.077 0.000 1.141 69 S CA -0.517 57.706 58.200 0.039 0.000 1.080 69 S CB 0.649 63.760 63.200 -0.149 0.000 0.978 69 S HN 0.448 nan 8.310 nan 0.000 0.479 70 L N 6.446 127.572 121.223 -0.161 0.000 2.282 70 L HA 0.709 5.050 4.340 0.002 0.000 0.288 70 L C 0.132 176.860 176.870 -0.237 0.000 1.033 70 L CA 0.255 54.993 54.840 -0.170 0.000 0.807 70 L CB 1.464 43.376 42.059 -0.245 0.000 1.209 70 L HN 0.840 nan 8.230 nan 0.000 0.423 71 T N 1.390 115.832 114.554 -0.187 0.000 2.907 71 T HA 0.796 5.147 4.350 0.002 0.000 0.290 71 T C -0.679 174.000 174.700 -0.037 0.000 1.066 71 T CA -0.492 61.374 62.100 -0.390 0.000 1.012 71 T CB 1.679 70.189 68.868 -0.597 0.000 1.184 71 T HN 0.602 nan 8.240 nan 0.000 0.522 72 Y N -1.908 118.395 120.300 0.005 0.000 2.840 72 Y HA 0.688 5.239 4.550 0.001 0.000 0.324 72 Y C -0.170 175.801 175.900 0.119 0.000 1.378 72 Y CA -1.819 56.324 58.100 0.071 0.000 1.077 72 Y CB 0.807 39.304 38.460 0.062 0.000 1.361 72 Y HN 0.805 nan 8.280 nan 0.000 0.459 73 R N 1.808 122.511 120.500 0.337 0.000 2.484 73 R HA 0.083 4.424 4.340 0.002 0.000 0.293 73 R C -0.385 176.075 176.300 0.266 0.000 1.023 73 R CA 0.697 56.933 56.100 0.227 0.000 1.037 73 R CB -0.193 30.220 30.300 0.189 0.000 0.951 73 R HN 0.938 nan 8.270 nan 0.000 0.418 74 N N 2.249 121.036 118.700 0.144 0.000 2.714 74 N HA -0.292 4.449 4.740 0.002 0.000 0.250 74 N C -0.454 175.086 175.510 0.050 0.000 1.117 74 N CA 1.196 54.317 53.050 0.118 0.000 0.719 74 N CB -1.546 37.044 38.487 0.171 0.000 1.081 74 N HN 0.495 nan 8.380 nan 0.000 0.557 75 F N 1.470 121.226 119.950 -0.323 0.000 2.572 75 F HA 0.321 4.849 4.527 0.002 0.000 0.370 75 F C 0.627 176.278 175.800 -0.248 0.000 1.103 75 F CA -0.142 57.483 58.000 -0.625 0.000 1.286 75 F CB 0.782 39.134 39.000 -1.079 0.000 1.105 75 F HN 0.009 nan 8.300 nan 0.000 0.583 76 S N 7.030 121.919 115.700 -1.351 0.000 2.619 76 S HA 0.457 4.928 4.470 0.002 0.000 0.280 76 S C -1.923 171.844 174.600 -1.390 0.000 1.150 76 S CA -1.365 56.164 58.200 -1.118 0.000 0.978 76 S CB 1.675 64.705 63.200 -0.285 0.000 1.041 76 S HN 0.496 nan 8.310 nan 0.000 0.485 77 P HA -0.006 nan 4.420 nan 0.000 0.220 77 P C 0.563 177.480 177.300 -0.639 0.000 1.148 77 P CA 1.063 63.627 63.100 -0.893 0.000 0.803 77 P CB -0.136 30.962 31.700 -1.004 0.000 0.782 78 W N -0.561 120.667 121.300 -0.120 0.000 2.905 78 W HA 0.184 4.844 4.660 0.001 0.000 0.251 78 W C 1.867 178.524 176.519 0.230 0.000 1.305 78 W CA -0.131 57.244 57.345 0.050 0.000 1.465 78 W CB -1.025 28.484 29.460 0.082 0.000 1.122 78 W HN -0.169 nan 8.180 nan 0.000 0.659 79 L N 0.818 122.154 121.223 0.189 0.000 2.558 79 L HA 0.049 4.390 4.340 0.002 0.000 0.225 79 L C 1.610 178.470 176.870 -0.017 0.000 1.128 79 L CA 0.209 55.062 54.840 0.021 0.000 0.868 79 L CB -0.624 41.312 42.059 -0.204 0.000 1.006 79 L HN 0.019 nan 8.230 nan 0.000 0.454 80 Q N 1.505 121.355 119.800 0.082 0.000 2.330 80 Q HA 0.345 4.686 4.340 0.002 0.000 0.279 80 Q C 0.262 176.396 176.000 0.223 0.000 1.024 80 Q CA 0.993 56.849 55.803 0.087 0.000 0.900 80 Q CB 0.728 29.503 28.738 0.061 0.000 1.221 80 Q HN 0.297 nan 8.270 nan 0.000 0.396 84 R N 1.322 121.750 120.500 -0.121 0.000 2.115 84 R HA 0.087 4.428 4.340 0.002 0.000 0.230 84 R C 2.188 178.415 176.300 -0.121 0.000 1.111 84 R CA 1.464 57.511 56.100 -0.089 0.000 0.976 84 R CB -0.442 29.832 30.300 -0.043 0.000 0.870 84 R HN 0.225 nan 8.270 nan 0.000 0.445 85 V N 1.326 121.115 119.914 -0.209 0.000 2.649 85 V HA -0.118 4.003 4.120 0.002 0.000 0.248 85 V C 1.594 177.631 176.094 -0.095 0.000 1.054 85 V CA 1.393 63.576 62.300 -0.194 0.000 1.073 85 V CB -0.336 31.288 31.823 -0.331 0.000 0.699 85 V HN 0.096 nan 8.190 nan 0.000 0.463 86 D N 0.173 120.519 120.400 -0.090 0.000 2.104 86 D HA -0.188 4.453 4.640 0.002 0.000 0.194 86 D C 2.212 178.509 176.300 -0.006 0.000 0.994 86 D CA 1.375 55.359 54.000 -0.026 0.000 0.830 86 D CB -0.044 40.743 40.800 -0.021 0.000 0.959 86 D HN 0.338 nan 8.370 nan 0.000 0.452 87 E N 0.541 120.728 120.200 -0.022 0.000 2.072 87 E HA -0.145 4.206 4.350 0.002 0.000 0.190 87 E C 1.964 178.554 176.600 -0.017 0.000 0.982 87 E CA 0.859 57.255 56.400 -0.006 0.000 0.803 87 E CB -0.234 29.459 29.700 -0.012 0.000 0.755 87 E HN 0.193 nan 8.360 nan 0.000 0.453 88 Q N 0.169 119.943 119.800 -0.044 0.000 2.096 88 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 88 Q C 1.707 177.652 176.000 -0.093 0.000 0.982 88 Q CA 1.923 57.684 55.803 -0.070 0.000 0.850 88 Q CB -0.099 28.591 28.738 -0.081 0.000 0.901 88 Q HN 0.208 nan 8.270 nan 0.000 0.422 89 N N 0.110 118.777 118.700 -0.054 0.000 2.188 89 N HA -0.145 4.596 4.740 0.002 0.000 0.184 89 N C 1.347 176.841 175.510 -0.026 0.000 1.018 89 N CA 1.330 54.354 53.050 -0.044 0.000 0.858 89 N CB -0.529 37.991 38.487 0.055 0.000 0.989 89 N HN 0.357 nan 8.380 nan 0.000 0.426 90 N N 1.477 120.197 118.700 0.034 0.000 2.104 90 N HA -0.182 4.559 4.740 0.002 0.000 0.190 90 N C 1.540 177.061 175.510 0.018 0.000 1.024 90 N CA 1.335 54.456 53.050 0.118 0.000 0.853 90 N CB -0.046 38.533 38.487 0.153 0.000 1.008 90 N HN 0.207 nan 8.380 nan 0.000 0.424 91 K N 0.083 120.472 120.400 -0.017 0.000 2.147 91 K HA -0.063 4.258 4.320 0.002 0.000 0.205 91 K C 0.651 177.191 176.600 -0.101 0.000 1.049 91 K CA 0.488 56.746 56.287 -0.047 0.000 0.936 91 K CB 0.070 32.544 32.500 -0.044 0.000 0.722 91 K HN 0.164 nan 8.250 nan 0.000 0.446 95 R N 0.315 120.764 120.500 -0.086 0.000 2.096 95 R HA 0.076 4.417 4.340 0.002 0.000 0.235 95 R C 2.145 178.413 176.300 -0.053 0.000 1.127 95 R CA 1.552 57.617 56.100 -0.058 0.000 0.968 95 R CB -0.330 29.941 30.300 -0.049 0.000 0.861 95 R HN 0.336 nan 8.270 nan 0.000 0.440 96 F N 0.477 120.337 119.950 -0.150 0.000 2.069 96 F HA -0.132 4.395 4.527 0.001 0.000 0.298 96 F C 2.106 177.841 175.800 -0.108 0.000 1.113 96 F CA 2.057 59.986 58.000 -0.119 0.000 1.214 96 F CB -0.808 38.127 39.000 -0.109 0.000 0.978 96 F HN 0.107 nan 8.300 nan 0.000 0.474 97 G N 0.539 109.376 108.800 0.062 0.000 2.476 97 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 97 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 97 G C 1.753 176.599 174.900 -0.090 0.000 1.164 97 G CA 1.043 46.155 45.100 0.020 0.000 0.768 97 G HN 0.222 nan 8.290 nan 0.000 0.560 98 K N 0.518 120.864 120.400 -0.090 0.000 2.097 98 K HA -0.007 4.314 4.320 0.002 0.000 0.205 98 K C 2.324 178.831 176.600 -0.155 0.000 1.050 98 K CA 0.848 57.079 56.287 -0.093 0.000 0.938 98 K CB -0.242 32.221 32.500 -0.062 0.000 0.718 98 K HN 0.309 nan 8.250 nan 0.000 0.442 99 E N 0.645 120.714 120.200 -0.219 0.000 2.208 99 E HA -0.035 4.316 4.350 0.002 0.000 0.193 99 E C 1.915 178.300 176.600 -0.359 0.000 0.988 99 E CA 0.683 56.926 56.400 -0.262 0.000 0.828 99 E CB -0.068 29.470 29.700 -0.271 0.000 0.763 99 E HN 0.234 nan 8.360 nan 0.000 0.478 100 A N 1.156 123.691 122.820 -0.476 0.000 1.897 100 A HA -0.108 4.213 4.320 0.002 0.000 0.215 100 A C 2.483 179.834 177.584 -0.388 0.000 1.181 100 A CA 1.495 53.188 52.037 -0.574 0.000 0.620 100 A CB -0.397 18.175 19.000 -0.712 0.000 0.821 100 A HN 0.168 nan 8.150 nan 0.000 0.443 101 S N 0.336 115.888 115.700 -0.247 0.000 2.370 101 S HA 0.106 4.577 4.470 0.002 0.000 0.226 101 S C 1.458 175.968 174.600 -0.150 0.000 1.033 101 S CA 0.694 58.800 58.200 -0.157 0.000 1.011 101 S CB -0.639 62.507 63.200 -0.090 0.000 0.852 101 S HN 0.840 nan 8.310 nan 0.000 0.457 107 D N -0.334 120.126 120.400 0.101 0.000 2.751 107 D HA -0.141 4.500 4.640 0.002 0.000 0.233 107 D C 0.006 176.406 176.300 0.167 0.000 1.149 107 D CA 0.742 54.816 54.000 0.123 0.000 0.682 107 D CB -1.540 39.343 40.800 0.138 0.000 1.068 107 D HN 0.104 nan 8.370 nan 0.000 0.429 108 V N 0.353 120.357 119.914 0.150 0.000 2.529 108 V HA 0.132 4.253 4.120 0.002 0.000 0.292 108 V C 1.060 177.259 176.094 0.176 0.000 1.028 108 V CA 0.537 62.952 62.300 0.192 0.000 1.074 108 V CB 0.831 32.713 31.823 0.098 0.000 0.958 108 V HN 0.093 nan 8.190 nan 0.000 0.481 109 R N 3.613 124.244 120.500 0.218 0.000 2.510 109 R HA 0.331 4.672 4.340 0.002 0.000 0.294 109 R C -1.579 174.878 176.300 0.262 0.000 1.056 109 R CA -0.758 55.458 56.100 0.193 0.000 0.918 109 R CB 1.794 32.184 30.300 0.150 0.000 1.187 109 R HN 0.683 nan 8.270 nan 0.000 0.437 110 Y N 5.601 125.958 120.300 0.095 0.000 2.404 110 Y HA 0.422 4.973 4.550 0.002 0.000 0.344 110 Y C -0.742 175.194 175.900 0.059 0.000 0.970 110 Y CA -1.385 56.766 58.100 0.086 0.000 1.180 110 Y CB 0.497 39.006 38.460 0.082 0.000 1.138 110 Y HN 0.450 nan 8.280 nan 0.000 0.510 111 I N 7.008 127.615 120.570 0.060 0.000 2.321 111 I HA 0.434 4.605 4.170 0.002 0.000 0.291 111 I C 0.174 176.166 176.117 -0.208 0.000 0.998 111 I CA -0.897 60.339 61.300 -0.108 0.000 1.227 111 I CB 1.012 39.016 38.000 0.006 0.000 1.368 111 I HN 0.301 nan 8.210 nan 0.000 0.466 112 R N 5.359 125.673 120.500 -0.311 0.000 2.248 112 R HA 0.696 5.037 4.340 0.002 0.000 0.337 112 R C -0.405 175.844 176.300 -0.085 0.000 1.106 112 R CA -0.082 55.885 56.100 -0.223 0.000 0.959 112 R CB 1.042 31.188 30.300 -0.257 0.000 1.075 112 R HN 0.895 nan 8.270 nan 0.000 0.480 113 A N 2.106 124.910 122.820 -0.027 0.000 2.583 113 A HA 0.394 4.715 4.320 0.002 0.000 0.299 113 A C 0.400 177.991 177.584 0.011 0.000 1.258 113 A CA -0.666 51.367 52.037 -0.007 0.000 0.682 113 A CB 0.849 19.849 19.000 0.000 0.000 1.332 113 A HN 0.599 nan 8.150 nan 0.000 0.485 114 R N -0.421 120.087 120.500 0.013 0.000 2.387 114 R HA 0.124 4.465 4.340 0.002 0.000 0.203 114 R C -0.686 175.626 176.300 0.021 0.000 1.121 114 R CA 0.978 57.088 56.100 0.017 0.000 1.129 114 R CB -0.639 29.670 30.300 0.015 0.000 0.905 114 R HN 0.477 nan 8.270 nan 0.000 0.477 115 I N 0.095 120.682 120.570 0.029 0.000 2.552 115 I HA 0.071 4.242 4.170 0.002 0.000 0.247 115 I C -2.850 173.302 176.117 0.058 0.000 1.430 115 I CA -1.519 59.803 61.300 0.036 0.000 1.353 115 I CB 1.592 39.610 38.000 0.029 0.000 1.733 115 I HN -0.150 nan 8.210 nan 0.000 0.402 116 P HA 0.158 nan 4.420 nan 0.000 0.265 116 P C -0.940 176.458 177.300 0.163 0.000 1.222 116 P CA 0.278 63.473 63.100 0.158 0.000 0.767 116 P CB 0.956 32.775 31.700 0.199 0.000 0.801 117 V N 5.213 125.247 119.914 0.200 0.000 2.789 117 V HA 0.475 4.596 4.120 0.002 0.000 0.311 117 V C -0.968 175.255 176.094 0.215 0.000 1.073 117 V CA -0.878 61.504 62.300 0.136 0.000 0.921 117 V CB 2.719 34.594 31.823 0.087 0.000 1.009 117 V HN 0.092 nan 8.190 nan 0.000 0.426 118 V N 6.455 126.447 119.914 0.131 0.000 2.448 118 V HA 0.542 4.663 4.120 0.002 0.000 0.295 118 V C -0.371 175.808 176.094 0.142 0.000 1.025 118 V CA -0.521 61.910 62.300 0.218 0.000 0.859 118 V CB 1.637 33.634 31.823 0.290 0.000 0.988 118 V HN 0.939 nan 8.190 nan 0.000 0.431 119 Q N 4.746 124.640 119.800 0.156 0.000 2.312 119 Q HA 0.779 5.120 4.340 0.002 0.000 0.263 119 Q C -1.158 174.907 176.000 0.107 0.000 0.995 119 Q CA -0.479 55.331 55.803 0.012 0.000 0.853 119 Q CB 2.802 31.642 28.738 0.170 0.000 1.300 119 Q HN 0.761 nan 8.270 nan 0.000 0.448 120 F N -2.478 117.413 119.950 -0.097 0.000 2.662 120 F HA 0.601 5.128 4.527 0.001 0.000 0.312 120 F C -0.883 174.847 175.800 -0.116 0.000 1.113 120 F CA -1.111 56.864 58.000 -0.042 0.000 0.951 120 F CB 1.353 40.350 39.000 -0.005 0.000 1.344 120 F HN 0.147 nan 8.300 nan 0.000 0.462 121 T N 1.333 116.062 114.554 0.292 0.000 2.744 121 T HA 0.209 4.560 4.350 0.002 0.000 0.291 121 T C -0.900 173.992 174.700 0.320 0.000 0.957 121 T CA -0.211 62.022 62.100 0.221 0.000 1.002 121 T CB 0.663 69.642 68.868 0.186 0.000 0.919 121 T HN 0.732 nan 8.240 nan 0.000 0.468 122 D N 2.334 122.905 120.400 0.285 0.000 2.493 122 D HA 0.133 4.774 4.640 0.002 0.000 0.240 122 D C 1.473 177.840 176.300 0.113 0.000 1.142 122 D CA 0.158 54.306 54.000 0.247 0.000 0.872 122 D CB 0.627 41.528 40.800 0.167 0.000 1.173 122 D HN 0.590 nan 8.370 nan 0.000 0.467 123 G N 2.334 111.161 108.800 0.045 0.000 2.625 123 G HA2 -0.086 3.874 3.960 0.002 0.000 0.214 123 G HA3 -0.086 3.874 3.960 0.002 0.000 0.214 123 G C 1.157 176.063 174.900 0.009 0.000 1.132 123 G CA 0.488 45.594 45.100 0.010 0.000 0.782 123 G HN 0.444 nan 8.290 nan 0.000 0.538 124 V N 0.207 120.130 119.914 0.014 0.000 2.806 124 V HA 0.039 4.160 4.120 0.002 0.000 0.239 124 V C 2.697 178.802 176.094 0.019 0.000 1.113 124 V CA 2.001 64.305 62.300 0.007 0.000 1.137 124 V CB 0.325 32.143 31.823 -0.007 0.000 0.865 124 V HN 0.499 nan 8.190 nan 0.000 0.482 125 T N -3.405 111.167 114.554 0.029 0.000 3.010 125 T HA 0.358 4.709 4.350 0.002 0.000 0.257 125 T C 1.566 176.301 174.700 0.059 0.000 1.020 125 T CA 1.086 63.207 62.100 0.034 0.000 0.938 125 T CB 0.977 69.855 68.868 0.016 0.000 1.049 125 T HN 0.926 nan 8.240 nan 0.000 0.522 126 G N 1.899 110.740 108.800 0.070 0.000 2.245 126 G HA2 -0.251 3.710 3.960 0.002 0.000 0.264 126 G HA3 -0.251 3.710 3.960 0.002 0.000 0.264 126 G C 0.158 175.124 174.900 0.109 0.000 0.985 126 G CA 0.132 45.286 45.100 0.090 0.000 0.625 126 G HN 0.687 nan 8.290 nan 0.000 0.536 127 I N 2.101 122.728 120.570 0.095 0.000 2.845 127 I HA 0.006 4.177 4.170 0.002 0.000 0.296 127 I C 1.299 177.461 176.117 0.075 0.000 1.216 127 I CA -0.106 61.252 61.300 0.098 0.000 1.438 127 I CB 0.357 38.383 38.000 0.043 0.000 1.342 127 I HN 0.237 nan 8.210 nan 0.000 0.577 128 H N 6.304 125.385 119.070 0.018 0.000 2.683 128 H HA 0.268 4.825 4.556 0.002 0.000 0.339 128 H C -1.146 174.089 175.328 -0.154 0.000 1.081 128 H CA -0.389 55.631 56.048 -0.047 0.000 1.432 128 H CB 1.033 30.780 29.762 -0.024 0.000 1.462 128 H HN 0.594 nan 8.280 nan 0.000 0.557 129 C N 4.481 123.079 119.300 -1.170 0.000 2.455 129 C HA 0.204 4.665 4.460 0.002 0.000 0.320 129 C C -0.194 174.216 174.990 -0.966 0.000 1.226 129 C CA -0.779 57.642 59.018 -0.996 0.000 1.569 129 C CB 1.109 28.076 27.740 -1.288 0.000 2.200 129 C HN 0.782 nan 8.230 nan 0.000 0.491 130 D N 1.736 121.837 120.400 -0.498 0.000 2.440 130 D HA 0.577 5.218 4.640 0.002 0.000 0.239 130 D C -0.945 175.232 176.300 -0.204 0.000 1.084 130 D CA 0.022 53.872 54.000 -0.250 0.000 0.843 130 D CB 1.409 42.150 40.800 -0.097 0.000 1.097 130 D HN 0.302 nan 8.370 nan 0.000 0.531 131 V N 3.097 122.914 119.914 -0.162 0.000 2.417 131 V HA 0.676 4.797 4.120 0.002 0.000 0.291 131 V C 0.033 176.059 176.094 -0.115 0.000 1.024 131 V CA -0.634 61.573 62.300 -0.154 0.000 0.861 131 V CB 1.438 33.111 31.823 -0.251 0.000 0.985 131 V HN 0.679 nan 8.190 nan 0.000 0.436 132 S N 4.469 120.124 115.700 -0.075 0.000 2.595 132 S HA 0.739 5.210 4.470 0.002 0.000 0.281 132 S C -0.828 173.705 174.600 -0.112 0.000 1.117 132 S CA -0.866 57.303 58.200 -0.053 0.000 0.873 132 S CB 1.823 65.037 63.200 0.023 0.000 1.108 132 S HN 0.450 nan 8.310 nan 0.000 0.477 133 I N 1.946 122.458 120.570 -0.096 0.000 2.352 133 I HA 0.448 4.619 4.170 0.002 0.000 0.290 133 I C 1.192 177.174 176.117 -0.225 0.000 1.036 133 I CA 0.321 61.538 61.300 -0.138 0.000 1.336 133 I CB 0.462 38.473 38.000 0.019 0.000 1.407 133 I HN 1.205 nan 8.210 nan 0.000 0.497 134 G N 4.910 113.417 108.800 -0.488 0.000 2.314 134 G HA2 -0.300 3.661 3.960 0.002 0.000 0.292 134 G HA3 -0.300 3.661 3.960 0.002 0.000 0.292 134 G C 0.366 175.096 174.900 -0.284 0.000 1.059 134 G CA -0.205 44.526 45.100 -0.616 0.000 0.982 134 G HN 0.772 nan 8.290 nan 0.000 0.505 135 N N 0.590 119.084 118.700 -0.345 0.000 3.193 135 N HA 0.102 4.843 4.740 0.002 0.000 0.312 135 N C 1.941 177.151 175.510 -0.500 0.000 1.261 135 N CA -0.439 52.355 53.050 -0.427 0.000 1.208 135 N CB -0.153 37.970 38.487 -0.606 0.000 1.471 135 N HN 0.345 nan 8.380 nan 0.000 0.548 136 I N -0.003 120.380 120.570 -0.312 0.000 2.208 136 I HA -0.167 4.004 4.170 0.002 0.000 0.245 136 I C 2.391 178.350 176.117 -0.263 0.000 1.097 136 I CA 0.935 62.088 61.300 -0.245 0.000 1.363 136 I CB -1.619 36.289 38.000 -0.152 0.000 1.051 136 I HN 0.314 nan 8.210 nan 0.000 0.413 137 G N 0.793 109.432 108.800 -0.268 0.000 2.440 137 G HA2 -0.201 3.759 3.960 0.002 0.000 0.218 137 G HA3 -0.201 3.759 3.960 0.002 0.000 0.218 137 G C 1.773 176.462 174.900 -0.352 0.000 1.154 137 G CA 0.974 45.912 45.100 -0.270 0.000 0.767 137 G HN 0.490 nan 8.290 nan 0.000 0.552 138 G N 0.348 108.847 108.800 -0.501 0.000 2.418 138 G HA2 -0.133 3.828 3.960 0.002 0.000 0.217 138 G HA3 -0.133 3.828 3.960 0.002 0.000 0.217 138 G C 1.801 176.446 174.900 -0.425 0.000 1.158 138 G CA 1.247 46.011 45.100 -0.559 0.000 0.771 138 G HN 0.329 nan 8.290 nan 0.000 0.545 139 V N 0.921 120.510 119.914 -0.541 0.000 2.255 139 V HA -0.167 3.954 4.120 0.002 0.000 0.247 139 V C 2.869 178.915 176.094 -0.079 0.000 1.051 139 V CA 2.147 64.311 62.300 -0.225 0.000 1.018 139 V CB -0.385 31.313 31.823 -0.207 0.000 0.641 139 V HN 0.296 nan 8.190 nan 0.000 0.445 140 E N 1.272 121.412 120.200 -0.101 0.000 2.051 140 E HA -0.191 4.160 4.350 0.002 0.000 0.192 140 E C 2.014 178.635 176.600 0.034 0.000 0.991 140 E CA 1.676 58.062 56.400 -0.023 0.000 0.799 140 E CB -0.753 28.934 29.700 -0.022 0.000 0.748 140 E HN 0.870 nan 8.360 nan 0.000 0.449 141 N N 0.166 118.855 118.700 -0.019 0.000 2.512 141 N HA -0.033 4.708 4.740 0.002 0.000 0.183 141 N C 1.429 177.075 175.510 0.227 0.000 1.073 141 N CA 0.908 54.028 53.050 0.116 0.000 0.911 141 N CB -0.235 38.087 38.487 -0.275 0.000 0.964 141 N HN -0.148 nan 8.380 nan 0.000 0.447 142 S N 0.196 115.978 115.700 0.137 0.000 2.414 142 S HA 0.067 4.538 4.470 0.002 0.000 0.227 142 S C 1.523 176.207 174.600 0.139 0.000 1.022 142 S CA 0.539 58.847 58.200 0.180 0.000 0.958 142 S CB -0.041 63.283 63.200 0.206 0.000 0.797 142 S HN 0.384 nan 8.310 nan 0.000 0.493 143 K N 1.112 121.577 120.400 0.109 0.000 2.103 143 K HA 0.162 4.482 4.320 0.002 0.000 0.204 143 K C 1.777 178.418 176.600 0.068 0.000 1.052 143 K CA 0.809 57.143 56.287 0.078 0.000 0.945 143 K CB -0.162 32.375 32.500 0.063 0.000 0.722 143 K HN 0.288 nan 8.250 nan 0.000 0.443 144 I N 0.905 121.534 120.570 0.097 0.000 2.252 144 I HA -0.277 3.894 4.170 0.002 0.000 0.245 144 I C 1.984 178.107 176.117 0.010 0.000 1.102 144 I CA 1.163 62.476 61.300 0.022 0.000 1.385 144 I CB -0.182 37.822 38.000 0.008 0.000 1.064 144 I HN 0.135 nan 8.210 nan 0.000 0.414 145 L N -0.085 121.222 121.223 0.140 0.000 2.083 145 L HA -0.273 4.068 4.340 0.002 0.000 0.209 145 L C 2.879 179.751 176.870 0.004 0.000 1.083 145 L CA 1.161 56.104 54.840 0.170 0.000 0.752 145 L CB -0.679 41.593 42.059 0.355 0.000 0.899 145 L HN 0.522 nan 8.230 nan 0.000 0.433 146 C N 0.370 119.655 119.300 -0.025 0.000 2.436 146 C HA -0.145 4.316 4.460 0.002 0.000 0.277 146 C C 3.138 178.091 174.990 -0.061 0.000 1.241 146 C CA 0.870 59.832 59.018 -0.093 0.000 1.721 146 C CB -0.732 26.992 27.740 -0.027 0.000 2.043 146 C HN 0.551 nan 8.230 nan 0.000 0.472 147 A N 0.486 123.298 122.820 -0.015 0.000 1.948 147 A HA -0.125 4.196 4.320 0.002 0.000 0.220 147 A C 2.145 179.722 177.584 -0.013 0.000 1.177 147 A CA 2.167 54.206 52.037 0.004 0.000 0.636 147 A CB -0.776 18.235 19.000 0.019 0.000 0.815 147 A HN 0.717 nan 8.150 nan 0.000 0.449 148 I N -1.242 119.300 120.570 -0.047 0.000 2.179 148 I HA -0.254 3.917 4.170 0.002 0.000 0.242 148 I C 2.711 178.704 176.117 -0.207 0.000 1.088 148 I CA 1.727 62.949 61.300 -0.130 0.000 1.357 148 I CB -0.308 37.632 38.000 -0.100 0.000 1.051 148 I HN 0.387 nan 8.210 nan 0.000 0.409 149 R N 0.948 121.385 120.500 -0.106 0.000 2.105 149 R HA -0.229 4.112 4.340 0.002 0.000 0.239 149 R C 2.235 178.614 176.300 0.131 0.000 1.135 149 R CA 1.609 57.695 56.100 -0.023 0.000 0.967 149 R CB -0.130 29.931 30.300 -0.397 0.000 0.861 149 R HN 0.446 nan 8.270 nan 0.000 0.442 150 Q N -0.244 119.602 119.800 0.076 0.000 2.170 150 Q HA -0.118 4.223 4.340 0.002 0.000 0.203 150 Q C 2.092 178.233 176.000 0.234 0.000 0.976 150 Q CA 1.520 57.407 55.803 0.141 0.000 0.858 150 Q CB 0.054 28.843 28.738 0.085 0.000 0.907 150 Q HN 0.221 nan 8.270 nan 0.000 0.433 151 V N 0.217 120.282 119.914 0.251 0.000 2.313 151 V HA -0.240 3.881 4.120 0.002 0.000 0.253 151 V C 1.071 177.521 176.094 0.593 0.000 1.070 151 V CA 1.718 64.254 62.300 0.394 0.000 1.057 151 V CB -0.334 31.753 31.823 0.441 0.000 0.653 151 V HN 0.419 nan 8.190 nan 0.000 0.450 152 F N -0.814 119.474 119.950 0.562 0.000 3.355 152 F HA 0.294 4.822 4.527 0.001 0.000 0.418 152 F C -2.408 173.682 175.800 0.483 0.000 1.094 152 F CA -1.494 56.801 58.000 0.491 0.000 1.327 152 F CB 1.281 40.529 39.000 0.414 0.000 2.583 152 F HN 0.056 nan 8.300 nan 0.000 0.694 153 P HA -0.179 nan 4.420 nan 0.000 0.216 153 P C 0.967 178.520 177.300 0.422 0.000 1.154 153 P CA 1.579 64.974 63.100 0.491 0.000 0.865 153 P CB 0.302 32.215 31.700 0.356 0.000 0.789 154 D N -2.158 118.517 120.400 0.460 0.000 2.224 154 D HA -0.109 4.532 4.640 0.002 0.000 0.205 154 D C 1.623 177.803 176.300 -0.200 0.000 0.965 154 D CA 0.679 54.812 54.000 0.222 0.000 0.852 154 D CB -0.713 40.311 40.800 0.372 0.000 0.947 154 D HN 0.121 nan 8.370 nan 0.000 0.494 155 F N 0.569 120.092 119.950 -0.713 0.000 2.074 155 F HA -0.196 4.331 4.527 0.001 0.000 0.293 155 F C 1.955 177.492 175.800 -0.437 0.000 1.116 155 F CA 1.331 58.791 58.000 -0.899 0.000 1.212 155 F CB -0.709 37.346 39.000 -1.576 0.000 0.998 155 F HN -0.110 nan 8.300 nan 0.000 0.471 156 Y N 0.645 120.750 120.300 -0.324 0.000 2.163 156 Y HA 0.011 4.562 4.550 0.001 0.000 0.288 156 Y C 2.825 178.744 175.900 0.032 0.000 1.136 156 Y CA 1.285 59.284 58.100 -0.170 0.000 1.147 156 Y CB -1.396 37.186 38.460 0.204 0.000 0.987 156 Y HN 0.162 nan 8.280 nan 0.000 0.509 157 G N -0.212 108.781 108.800 0.322 0.000 2.476 157 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 157 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 157 G C 1.930 176.765 174.900 -0.110 0.000 1.164 157 G CA 1.335 46.629 45.100 0.325 0.000 0.768 157 G HN 0.487 nan 8.290 nan 0.000 0.560 158 A N -0.096 122.333 122.820 -0.651 0.000 1.873 158 A HA 0.004 4.325 4.320 0.002 0.000 0.215 158 A C 2.218 179.614 177.584 -0.313 0.000 1.186 158 A CA 1.762 53.274 52.037 -0.874 0.000 0.616 158 A CB -0.799 17.664 19.000 -0.895 0.000 0.823 158 A HN 0.483 nan 8.150 nan 0.000 0.442 159 Y N 0.932 120.954 120.300 -0.463 0.000 2.053 159 Y HA -0.260 4.291 4.550 0.001 0.000 0.277 159 Y C 2.076 177.753 175.900 -0.371 0.000 1.159 159 Y CA 1.962 59.801 58.100 -0.435 0.000 1.125 159 Y CB -0.286 37.774 38.460 -0.668 0.000 0.969 159 Y HN 0.241 nan 8.280 nan 0.000 0.492 160 I N 0.144 120.434 120.570 -0.468 0.000 2.208 160 I HA -0.315 3.856 4.170 0.002 0.000 0.245 160 I C 2.428 178.344 176.117 -0.336 0.000 1.097 160 I CA 2.131 63.061 61.300 -0.617 0.000 1.363 160 I CB -1.727 35.689 38.000 -0.973 0.000 1.051 160 I HN 0.413 nan 8.210 nan 0.000 0.413 161 H N 1.438 120.399 119.070 -0.181 0.000 2.289 161 H HA -0.151 4.407 4.556 0.002 0.000 0.296 161 H C 2.210 177.501 175.328 -0.061 0.000 1.091 161 H CA 1.885 57.914 56.048 -0.032 0.000 1.274 161 H CB -0.313 29.542 29.762 0.155 0.000 1.364 161 H HN 0.222 nan 8.280 nan 0.000 0.490 162 L N -0.868 120.239 121.223 -0.192 0.000 2.093 162 L HA -0.123 4.218 4.340 0.002 0.000 0.208 162 L C 2.605 179.481 176.870 0.009 0.000 1.085 162 L CA 0.792 55.598 54.840 -0.056 0.000 0.755 162 L CB -0.309 41.811 42.059 0.101 0.000 0.904 162 L HN 0.196 nan 8.230 nan 0.000 0.435 163 V N 0.026 119.771 119.914 -0.283 0.000 2.343 163 V HA -0.288 3.833 4.120 0.002 0.000 0.247 163 V C 2.480 178.550 176.094 -0.039 0.000 1.051 163 V CA 1.784 63.898 62.300 -0.310 0.000 1.036 163 V CB -0.361 30.935 31.823 -0.879 0.000 0.654 163 V HN 0.412 nan 8.190 nan 0.000 0.451 164 K N -0.183 120.121 120.400 -0.159 0.000 2.007 164 K HA -0.017 4.304 4.320 0.002 0.000 0.206 164 K C 2.356 178.908 176.600 -0.081 0.000 1.047 164 K CA 1.260 57.482 56.287 -0.109 0.000 0.937 164 K CB -0.465 31.970 32.500 -0.108 0.000 0.718 164 K HN 0.422 nan 8.250 nan 0.000 0.438 165 A N 1.220 123.949 122.820 -0.151 0.000 1.873 165 A HA -0.240 4.081 4.320 0.002 0.000 0.218 165 A C 1.958 179.622 177.584 0.133 0.000 1.193 165 A CA 1.858 53.859 52.037 -0.060 0.000 0.629 165 A CB -1.155 17.679 19.000 -0.276 0.000 0.826 165 A HN 0.639 nan 8.150 nan 0.000 0.447 166 W N 0.534 121.835 121.300 0.002 0.000 2.315 166 W HA -0.128 4.532 4.660 0.001 0.000 0.323 166 W C 2.237 178.633 176.519 -0.205 0.000 1.233 166 W CA 2.588 59.765 57.345 -0.280 0.000 1.267 166 W CB -0.900 28.287 29.460 -0.455 0.000 1.160 166 W HN 0.252 nan 8.180 nan 0.000 0.474 167 G N 0.481 109.052 108.800 -0.383 0.000 2.459 167 G HA2 -0.324 3.637 3.960 0.002 0.000 0.217 167 G HA3 -0.324 3.637 3.960 0.002 0.000 0.217 167 G C 1.520 176.141 174.900 -0.465 0.000 1.183 167 G CA 1.477 46.167 45.100 -0.683 0.000 0.776 167 G HN 0.339 nan 8.290 nan 0.000 0.552 168 K N 0.461 120.717 120.400 -0.240 0.000 1.978 168 K HA 0.007 4.328 4.320 0.002 0.000 0.214 168 K C 2.997 179.491 176.600 -0.175 0.000 1.049 168 K CA 1.182 57.375 56.287 -0.156 0.000 0.939 168 K CB -0.432 32.026 32.500 -0.070 0.000 0.721 168 K HN 0.228 nan 8.250 nan 0.000 0.441 169 A N 1.377 124.111 122.820 -0.143 0.000 1.997 169 A HA -0.196 4.125 4.320 0.002 0.000 0.221 169 A C 1.767 179.223 177.584 -0.214 0.000 1.172 169 A CA 1.632 53.597 52.037 -0.119 0.000 0.645 169 A CB -0.327 18.660 19.000 -0.021 0.000 0.813 169 A HN 0.152 nan 8.150 nan 0.000 0.454 170 R N -0.820 119.432 120.500 -0.413 0.000 2.359 170 R HA 0.179 4.520 4.340 0.002 0.000 0.231 170 R C -0.140 175.948 176.300 -0.353 0.000 0.913 170 R CA 0.384 56.199 56.100 -0.476 0.000 1.075 170 R CB -0.697 29.046 30.300 -0.929 0.000 1.087 170 R HN 0.727 nan 8.270 nan 0.000 0.515 171 E N -0.571 119.469 120.200 -0.267 0.000 2.722 171 E HA -0.183 4.168 4.350 0.002 0.000 0.265 171 E C 0.646 177.133 176.600 -0.189 0.000 1.081 171 E CA 0.503 56.813 56.400 -0.150 0.000 0.781 171 E CB -1.395 28.289 29.700 -0.028 0.000 1.372 171 E HN 0.044 nan 8.360 nan 0.000 0.423 172 V N -0.425 119.246 119.914 -0.404 0.000 2.446 172 V HA -0.053 4.068 4.120 0.002 0.000 0.244 172 V C 1.230 177.235 176.094 -0.149 0.000 1.039 172 V CA 1.390 63.455 62.300 -0.392 0.000 1.045 172 V CB 0.017 31.408 31.823 -0.720 0.000 0.681 172 V HN 0.226 nan 8.190 nan 0.000 0.459 173 I N 1.700 122.177 120.570 -0.155 0.000 2.276 173 I HA 0.512 4.682 4.170 0.002 0.000 0.290 173 I C 0.069 176.144 176.117 -0.070 0.000 1.109 173 I CA 0.143 61.414 61.300 -0.050 0.000 1.229 173 I CB 0.544 38.511 38.000 -0.055 0.000 1.452 173 I HN 0.151 nan 8.210 nan 0.000 0.497 174 A N 8.371 131.158 122.820 -0.057 0.000 2.984 174 A HA 0.513 4.834 4.320 0.002 0.000 0.320 174 A C -2.057 175.500 177.584 -0.044 0.000 1.142 174 A CA -1.074 50.928 52.037 -0.058 0.000 0.772 174 A CB 0.403 19.358 19.000 -0.074 0.000 1.195 174 A HN 0.340 nan 8.150 nan 0.000 0.459 175 P HA -0.237 nan 4.420 nan 0.000 0.210 175 P C 1.011 178.295 177.300 -0.027 0.000 1.189 175 P CA 1.232 64.325 63.100 -0.011 0.000 0.920 175 P CB 0.207 31.911 31.700 0.007 0.000 0.782 176 E N -0.451 119.730 120.200 -0.031 0.000 2.526 176 E HA -0.139 4.212 4.350 0.002 0.000 0.205 176 E C 0.857 177.430 176.600 -0.044 0.000 1.104 176 E CA 0.284 56.663 56.400 -0.036 0.000 0.899 176 E CB -0.168 29.508 29.700 -0.040 0.000 0.838 176 E HN 0.195 nan 8.360 nan 0.000 0.564 177 R N -0.892 119.577 120.500 -0.051 0.000 2.629 177 R HA 0.052 4.393 4.340 0.002 0.000 0.408 177 R C 0.416 176.674 176.300 -0.069 0.000 1.057 177 R CA 0.729 56.792 56.100 -0.061 0.000 1.119 177 R CB 0.684 30.943 30.300 -0.069 0.000 1.403 177 R HN 0.170 nan 8.270 nan 0.000 0.576 178 S N -2.270 113.391 115.700 -0.065 0.000 2.765 178 S HA -0.231 4.240 4.470 0.002 0.000 0.266 178 S C 0.637 175.163 174.600 -0.124 0.000 1.302 178 S CA 1.437 59.591 58.200 -0.076 0.000 1.274 178 S CB -1.999 61.160 63.200 -0.069 0.000 1.559 178 S HN 0.490 nan 8.310 nan 0.000 0.658 179 T N -1.151 113.316 114.554 -0.144 0.000 2.886 179 T HA 0.798 5.149 4.350 0.002 0.000 0.259 179 T C 0.340 174.885 174.700 -0.260 0.000 1.125 179 T CA -0.619 61.313 62.100 -0.280 0.000 0.988 179 T CB -0.202 68.519 68.868 -0.245 0.000 2.203 179 T HN 0.186 nan 8.240 nan 0.000 0.552 180 F N 2.656 122.529 119.950 -0.129 0.000 2.375 180 F HA 0.561 5.089 4.527 0.002 0.000 0.317 180 F C 0.839 176.594 175.800 -0.076 0.000 1.124 180 F CA -1.094 56.831 58.000 -0.125 0.000 1.050 180 F CB 0.505 39.404 39.000 -0.169 0.000 1.314 180 F HN 0.771 nan 8.300 nan 0.000 0.511 181 N N -1.947 116.879 118.700 0.210 0.000 2.471 181 N HA 0.297 5.038 4.740 0.002 0.000 0.288 181 N C 0.080 175.646 175.510 0.093 0.000 1.220 181 N CA -0.563 52.560 53.050 0.122 0.000 0.893 181 N CB 0.980 39.542 38.487 0.125 0.000 1.256 181 N HN 0.316 nan 8.380 nan 0.000 0.534 182 S N -0.587 115.158 115.700 0.076 0.000 2.392 182 S HA -0.187 4.284 4.470 0.002 0.000 0.232 182 S C 1.123 175.761 174.600 0.064 0.000 1.041 182 S CA 1.338 59.569 58.200 0.051 0.000 1.026 182 S CB -0.722 62.519 63.200 0.069 0.000 0.845 182 S HN 0.588 nan 8.310 nan 0.000 0.465 183 F N 2.322 122.265 119.950 -0.011 0.000 2.163 183 F HA -0.073 4.455 4.527 0.002 0.000 0.297 183 F C 2.352 178.122 175.800 -0.051 0.000 1.094 183 F CA 1.451 59.446 58.000 -0.009 0.000 1.290 183 F CB -0.951 38.053 39.000 0.007 0.000 1.017 183 F HN 0.069 nan 8.300 nan 0.000 0.483 184 T N 0.225 114.691 114.554 -0.147 0.000 2.720 184 T HA -0.179 4.172 4.350 0.002 0.000 0.268 184 T C 2.136 176.540 174.700 -0.493 0.000 1.037 184 T CA 1.787 63.679 62.100 -0.346 0.000 1.144 184 T CB -0.694 68.052 68.868 -0.203 0.000 0.864 184 T HN 0.158 nan 8.240 nan 0.000 0.444 185 V N 1.408 121.097 119.914 -0.375 0.000 2.453 185 V HA -0.138 3.983 4.120 0.002 0.000 0.247 185 V C 2.767 178.701 176.094 -0.268 0.000 1.048 185 V CA 1.782 63.892 62.300 -0.318 0.000 1.049 185 V CB -1.059 30.678 31.823 -0.143 0.000 0.672 185 V HN 0.530 nan 8.190 nan 0.000 0.457 186 T N -0.245 114.135 114.554 -0.289 0.000 2.720 186 T HA -0.140 4.210 4.350 0.002 0.000 0.268 186 T C 1.134 175.659 174.700 -0.291 0.000 1.037 186 T CA 1.572 63.481 62.100 -0.318 0.000 1.144 186 T CB -0.265 68.454 68.868 -0.250 0.000 0.864 186 T HN 0.520 nan 8.240 nan 0.000 0.444 193 L N 0.268 121.434 121.223 -0.095 0.000 2.093 193 L HA -0.143 4.198 4.340 0.002 0.000 0.208 193 L C 2.470 179.307 176.870 -0.055 0.000 1.085 193 L CA 1.935 56.737 54.840 -0.063 0.000 0.755 193 L CB -0.442 41.606 42.059 -0.018 0.000 0.904 193 L HN 0.454 nan 8.230 nan 0.000 0.435 194 Q N -0.071 119.671 119.800 -0.096 0.000 2.061 194 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 194 Q C 2.056 178.010 176.000 -0.076 0.000 0.984 194 Q CA 1.398 57.134 55.803 -0.112 0.000 0.846 194 Q CB -0.086 28.582 28.738 -0.117 0.000 0.902 194 Q HN 0.471 nan 8.270 nan 0.000 0.421 195 E N 0.429 120.568 120.200 -0.102 0.000 2.274 195 E HA -0.088 4.263 4.350 0.002 0.000 0.194 195 E C 1.837 178.435 176.600 -0.003 0.000 0.996 195 E CA 0.642 57.011 56.400 -0.052 0.000 0.840 195 E CB 0.108 29.759 29.700 -0.081 0.000 0.772 195 E HN 0.410 nan 8.360 nan 0.000 0.491 196 L N -0.331 120.890 121.223 -0.004 0.000 2.554 196 L HA 0.101 4.442 4.340 0.002 0.000 0.226 196 L C 1.312 178.227 176.870 0.076 0.000 1.137 196 L CA 0.447 55.324 54.840 0.062 0.000 0.863 196 L CB -0.087 42.031 42.059 0.099 0.000 0.985 196 L HN 0.182 nan 8.230 nan 0.000 0.451 197 G N 0.322 109.158 108.800 0.060 0.000 2.147 197 G HA2 -0.277 3.683 3.960 0.002 0.000 0.244 197 G HA3 -0.277 3.683 3.960 0.002 0.000 0.244 197 G C 0.547 175.574 174.900 0.212 0.000 1.005 197 G CA 0.159 45.324 45.100 0.109 0.000 0.713 197 G HN 0.337 nan 8.290 nan 0.000 0.515 198 L N -1.308 120.016 121.223 0.168 0.000 2.728 198 L HA 0.615 4.956 4.340 0.002 0.000 0.238 198 L C 0.422 177.424 176.870 0.221 0.000 1.143 198 L CA -0.050 54.940 54.840 0.251 0.000 0.937 198 L CB 0.530 42.664 42.059 0.124 0.000 1.225 198 L HN 0.266 nan 8.230 nan 0.000 0.507 199 L N -0.227 120.863 121.223 -0.221 0.000 2.582 199 L HA 0.605 4.946 4.340 0.002 0.000 0.257 199 L C -2.757 173.574 176.870 -0.900 0.000 0.974 199 L CA -1.344 53.001 54.840 -0.826 0.000 0.851 199 L CB 2.432 44.301 42.059 -0.316 0.000 1.424 199 L HN -0.287 nan 8.230 nan 0.000 0.412 200 P HA 0.289 nan 4.420 nan 0.000 0.279 200 P C -1.141 175.693 177.300 -0.777 0.000 1.252 200 P CA -0.346 62.320 63.100 -0.724 0.000 0.811 200 P CB 1.396 32.693 31.700 -0.671 0.000 1.035 201 V N 2.839 122.462 119.914 -0.485 0.000 2.408 201 V HA 0.106 4.227 4.120 0.002 0.000 0.267 201 V C 0.440 176.312 176.094 -0.369 0.000 1.047 201 V CA -0.054 62.040 62.300 -0.343 0.000 0.937 201 V CB -0.703 31.020 31.823 -0.166 0.000 0.999 201 V HN 0.343 nan 8.190 nan 0.000 0.472 202 F N 3.463 123.365 119.950 -0.080 0.000 2.666 202 F HA 0.098 4.626 4.527 0.001 0.000 0.362 202 F C 1.947 177.751 175.800 0.006 0.000 1.190 202 F CA -0.049 57.919 58.000 -0.052 0.000 1.328 202 F CB -0.298 38.645 39.000 -0.096 0.000 1.682 202 F HN 0.632 nan 8.300 nan 0.000 0.623 203 S N -0.772 114.979 115.700 0.087 0.000 2.555 203 S HA -0.066 4.405 4.470 0.002 0.000 0.230 203 S C 0.949 175.619 174.600 0.115 0.000 0.978 203 S CA 0.195 58.439 58.200 0.074 0.000 0.934 203 S CB -0.118 63.069 63.200 -0.021 0.000 0.766 203 S HN 0.502 nan 8.310 nan 0.000 0.533 204 K N 2.679 123.155 120.400 0.128 0.000 2.762 204 K HA 0.340 4.661 4.320 0.002 0.000 0.180 204 K C -2.948 173.741 176.600 0.147 0.000 1.067 204 K CA -2.135 54.228 56.287 0.126 0.000 0.973 204 K CB 1.106 33.659 32.500 0.089 0.000 1.290 204 K HN 0.226 nan 8.250 nan 0.000 0.604 205 P HA 0.065 nan 4.420 nan 0.000 0.272 205 P C -0.055 177.340 177.300 0.157 0.000 1.223 205 P CA 0.035 63.242 63.100 0.178 0.000 0.784 205 P CB 1.258 33.093 31.700 0.225 0.000 0.923 206 T N -2.811 111.825 114.554 0.136 0.000 3.475 206 T HA 0.336 4.687 4.350 0.002 0.000 0.310 206 T C 0.740 175.499 174.700 0.097 0.000 0.963 206 T CA -0.400 61.764 62.100 0.107 0.000 0.985 206 T CB -0.551 68.368 68.868 0.083 0.000 1.198 206 T HN 0.472 nan 8.240 nan 0.000 0.508 207 G N 0.721 109.601 108.800 0.133 0.000 2.594 207 G HA2 0.292 4.253 3.960 0.002 0.000 0.243 207 G HA3 0.292 4.253 3.960 0.002 0.000 0.243 207 G C 0.682 175.618 174.900 0.060 0.000 1.229 207 G CA -0.454 44.726 45.100 0.132 0.000 0.843 207 G HN 0.391 nan 8.290 nan 0.000 0.578 208 E N -0.050 120.100 120.200 -0.083 0.000 2.187 208 E HA -0.179 4.172 4.350 0.002 0.000 0.199 208 E C 0.718 176.978 176.600 -0.567 0.000 1.004 208 E CA 1.334 57.472 56.400 -0.437 0.000 0.813 208 E CB -0.119 29.081 29.700 -0.834 0.000 0.736 208 E HN 0.544 nan 8.360 nan 0.000 0.468 209 F N -1.237 118.834 119.950 0.201 0.000 2.735 209 F HA 0.340 4.867 4.527 0.001 0.000 0.304 209 F C 1.222 177.269 175.800 0.412 0.000 1.119 209 F CA 0.187 58.337 58.000 0.249 0.000 1.280 209 F CB 1.075 40.228 39.000 0.254 0.000 0.994 209 F HN -0.037 nan 8.300 nan 0.000 0.520 210 G N 0.222 109.258 108.800 0.393 0.000 2.162 210 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 210 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 210 G C 0.032 175.252 174.900 0.533 0.000 0.976 210 G CA 0.272 45.619 45.100 0.412 0.000 0.655 210 G HN 0.392 nan 8.290 nan 0.000 0.533 211 E N -0.471 119.988 120.200 0.432 0.000 2.345 211 E HA 0.673 5.024 4.350 0.002 0.000 0.259 211 E C 0.364 177.047 176.600 0.138 0.000 1.117 211 E CA -1.154 55.342 56.400 0.159 0.000 0.913 211 E CB 0.869 30.617 29.700 0.079 0.000 1.057 211 E HN 0.358 nan 8.360 nan 0.000 0.432 212 L N 1.472 122.732 121.223 0.063 0.000 2.367 212 L HA 0.298 4.639 4.340 0.002 0.000 0.275 212 L C -0.105 176.824 176.870 0.097 0.000 1.129 212 L CA 0.305 55.204 54.840 0.097 0.000 0.839 212 L CB 0.582 42.688 42.059 0.077 0.000 1.133 212 L HN 0.792 nan 8.230 nan 0.000 0.453 213 T N 1.050 115.657 114.554 0.088 0.000 2.952 213 T HA 0.371 4.722 4.350 0.002 0.000 0.286 213 T C 1.262 175.995 174.700 0.056 0.000 1.024 213 T CA -0.553 61.595 62.100 0.081 0.000 1.029 213 T CB 1.308 70.227 68.868 0.084 0.000 1.094 213 T HN 0.311 nan 8.240 nan 0.000 0.515 214 V N 1.613 121.559 119.914 0.055 0.000 2.324 214 V HA -0.176 3.945 4.120 0.002 0.000 0.250 214 V C 3.133 179.254 176.094 0.046 0.000 1.060 214 V CA 2.504 64.829 62.300 0.041 0.000 1.042 214 V CB -1.640 30.211 31.823 0.047 0.000 0.650 214 V HN 1.083 nan 8.190 nan 0.000 0.450 215 A N -0.120 122.734 122.820 0.056 0.000 1.908 215 A HA -0.277 4.044 4.320 0.002 0.000 0.218 215 A C 2.002 179.631 177.584 0.074 0.000 1.181 215 A CA 2.083 54.156 52.037 0.061 0.000 0.627 215 A CB -0.643 18.391 19.000 0.058 0.000 0.818 215 A HN 0.567 nan 8.150 nan 0.000 0.445 216 D N 0.101 120.550 120.400 0.081 0.000 2.123 216 D HA -0.094 4.547 4.640 0.002 0.000 0.196 216 D C 2.220 178.613 176.300 0.154 0.000 0.992 216 D CA 1.671 55.738 54.000 0.112 0.000 0.833 216 D CB -0.435 40.437 40.800 0.120 0.000 0.954 216 D HN 0.457 nan 8.370 nan 0.000 0.455 217 A N 1.062 123.947 122.820 0.109 0.000 1.872 217 A HA -0.092 4.229 4.320 0.002 0.000 0.214 217 A C 1.314 179.007 177.584 0.182 0.000 1.187 217 A CA 0.676 52.807 52.037 0.157 0.000 0.614 217 A CB -0.324 18.594 19.000 -0.136 0.000 0.826 217 A HN 0.169 nan 8.150 nan 0.000 0.442 221 L N -0.011 121.272 121.223 0.099 0.000 2.362 221 L HA -0.122 4.219 4.340 0.002 0.000 0.219 221 L C 2.055 179.014 176.870 0.149 0.000 1.134 221 L CA 1.225 56.139 54.840 0.124 0.000 0.807 221 L CB -0.175 41.955 42.059 0.118 0.000 0.927 221 L HN 0.418 nan 8.230 nan 0.000 0.447 222 Q N -0.609 119.256 119.800 0.109 0.000 2.137 222 Q HA -0.192 4.149 4.340 0.002 0.000 0.198 222 Q C 1.990 178.037 176.000 0.079 0.000 0.960 222 Q CA 0.998 56.853 55.803 0.087 0.000 0.847 222 Q CB 0.135 28.912 28.738 0.064 0.000 0.915 222 Q HN 0.221 nan 8.270 nan 0.000 0.448 223 E N -0.082 120.167 120.200 0.083 0.000 2.299 223 E HA -0.034 4.316 4.350 0.002 0.000 0.193 223 E C -0.437 176.209 176.600 0.077 0.000 0.998 223 E CA 0.006 56.444 56.400 0.062 0.000 0.851 223 E CB 0.094 29.823 29.700 0.048 0.000 0.795 223 E HN 0.122 nan 8.360 nan 0.000 0.492 224 F N 1.655 121.589 119.950 -0.026 0.000 2.495 224 F HA 0.238 4.765 4.527 0.001 0.000 0.365 224 F C -0.277 175.518 175.800 -0.008 0.000 1.090 224 F CA -0.161 57.819 58.000 -0.033 0.000 1.235 224 F CB 0.465 39.435 39.000 -0.049 0.000 1.119 224 F HN -0.350 nan 8.300 nan 0.000 0.562 225 K N 7.406 127.246 120.400 -0.933 0.000 2.345 225 K HA 0.397 4.718 4.320 0.002 0.000 0.255 225 K C -0.662 175.303 176.600 -1.058 0.000 0.934 225 K CA -0.676 55.185 56.287 -0.711 0.000 0.801 225 K CB 1.998 34.288 32.500 -0.352 0.000 1.137 225 K HN 0.690 nan 8.250 nan 0.000 0.424 226 L N 3.487 124.325 121.223 -0.642 0.000 2.473 226 L HA 0.176 4.517 4.340 0.002 0.000 0.268 226 L C -1.702 174.981 176.870 -0.311 0.000 1.215 226 L CA -1.583 52.961 54.840 -0.493 0.000 0.823 226 L CB 0.089 41.910 42.059 -0.397 0.000 1.099 226 L HN 0.286 nan 8.230 nan 0.000 0.483 227 P HA -0.007 nan 4.420 nan 0.000 0.266 227 P C -2.040 175.300 177.300 0.067 0.000 1.193 227 P CA -0.808 62.274 63.100 -0.029 0.000 0.770 227 P CB -0.020 31.728 31.700 0.080 0.000 0.836 228 P HA -0.192 nan 4.420 nan 0.000 0.217 228 P C 1.428 178.752 177.300 0.040 0.000 1.151 228 P CA 0.944 64.053 63.100 0.015 0.000 0.849 228 P CB -0.254 31.439 31.700 -0.012 0.000 0.787 229 I N -2.001 118.586 120.570 0.028 0.000 2.530 229 I HA -0.245 3.926 4.170 0.002 0.000 0.257 229 I C 1.812 177.875 176.117 -0.089 0.000 1.179 229 I CA 1.367 62.636 61.300 -0.051 0.000 1.440 229 I CB -0.665 37.261 38.000 -0.124 0.000 1.087 229 I HN -0.086 nan 8.210 nan 0.000 0.440 230 Y N 0.502 120.762 120.300 -0.067 0.000 2.497 230 Y HA -0.196 4.355 4.550 0.001 0.000 0.292 230 Y C 1.953 177.877 175.900 0.040 0.000 1.137 230 Y CA 1.143 59.229 58.100 -0.025 0.000 1.285 230 Y CB -0.346 38.094 38.460 -0.033 0.000 0.991 230 Y HN 0.297 nan 8.280 nan 0.000 0.556 231 D N -1.491 118.997 120.400 0.147 0.000 2.323 231 D HA -0.086 4.555 4.640 0.002 0.000 0.209 231 D C 1.933 178.322 176.300 0.148 0.000 0.973 231 D CA 1.143 55.247 54.000 0.173 0.000 0.874 231 D CB -0.281 40.560 40.800 0.069 0.000 0.930 231 D HN 0.342 nan 8.370 nan 0.000 0.521 232 S N -0.058 115.676 115.700 0.057 0.000 2.603 232 S HA 0.003 4.473 4.470 0.002 0.000 0.220 232 S C 1.473 176.089 174.600 0.026 0.000 0.967 232 S CA 0.023 58.241 58.200 0.029 0.000 0.920 232 S CB 0.013 63.203 63.200 -0.017 0.000 0.773 232 S HN 0.002 nan 8.310 nan 0.000 0.529 233 L N 0.913 122.145 121.223 0.015 0.000 2.592 233 L HA 0.372 4.713 4.340 0.002 0.000 0.227 233 L C 1.440 178.351 176.870 0.068 0.000 1.127 233 L CA 0.762 55.604 54.840 0.002 0.000 0.884 233 L CB -0.968 41.058 42.059 -0.055 0.000 1.065 233 L HN 0.328 nan 8.230 nan 0.000 0.457 234 H N -1.158 117.998 119.070 0.144 0.000 2.512 234 H HA 0.060 4.617 4.556 0.002 0.000 0.279 234 H C 0.589 175.984 175.328 0.112 0.000 0.999 234 H CA 1.077 57.204 56.048 0.131 0.000 1.283 234 H CB 0.334 30.070 29.762 -0.044 0.000 1.421 234 H HN 0.264 nan 8.280 nan 0.000 0.554 235 D N -0.866 119.637 120.400 0.171 0.000 2.535 235 D HA 0.057 4.697 4.640 0.002 0.000 0.229 235 D C -0.521 175.825 176.300 0.077 0.000 1.238 235 D CA 0.041 54.108 54.000 0.112 0.000 0.824 235 D CB 0.984 41.833 40.800 0.082 0.000 1.045 235 D HN 0.138 nan 8.370 nan 0.000 0.500 236 D N 0.622 121.067 120.400 0.075 0.000 2.358 236 D HA 0.079 4.720 4.640 0.002 0.000 0.253 236 D C 0.045 176.373 176.300 0.047 0.000 1.288 236 D CA -0.290 53.738 54.000 0.046 0.000 0.950 236 D CB 1.163 41.978 40.800 0.025 0.000 1.197 236 D HN -0.264 nan 8.370 nan 0.000 0.550 237 D N 1.728 122.159 120.400 0.052 0.000 2.264 237 D HA -0.129 4.511 4.640 0.002 0.000 0.208 237 D C 1.508 177.828 176.300 0.034 0.000 0.966 237 D CA 0.705 54.737 54.000 0.054 0.000 0.864 237 D CB 0.379 41.213 40.800 0.058 0.000 0.933 237 D HN 0.641 nan 8.370 nan 0.000 0.499 238 E N 0.417 120.629 120.200 0.020 0.000 2.107 238 E HA -0.132 4.219 4.350 0.002 0.000 0.191 238 E C 1.873 178.476 176.600 0.005 0.000 0.982 238 E CA 0.725 57.130 56.400 0.010 0.000 0.809 238 E CB 0.224 29.925 29.700 0.002 0.000 0.756 238 E HN 0.045 nan 8.360 nan 0.000 0.459 239 K N 0.049 120.446 120.400 -0.004 0.000 2.031 239 K HA -0.112 4.209 4.320 0.002 0.000 0.205 239 K C 2.224 178.797 176.600 -0.045 0.000 1.049 239 K CA 0.854 57.121 56.287 -0.032 0.000 0.939 239 K CB -0.097 32.376 32.500 -0.046 0.000 0.717 239 K HN 0.102 nan 8.250 nan 0.000 0.438 240 L N 0.660 121.868 121.223 -0.024 0.000 1.994 240 L HA -0.050 4.291 4.340 0.002 0.000 0.208 240 L C 2.086 178.977 176.870 0.035 0.000 1.071 240 L CA 2.362 57.188 54.840 -0.025 0.000 0.745 240 L CB -1.133 40.933 42.059 0.013 0.000 0.892 240 L HN 0.254 nan 8.230 nan 0.000 0.431 241 G N -1.003 107.831 108.800 0.057 0.000 2.469 241 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 241 G HA3 -0.272 3.689 3.960 0.002 0.000 0.220 241 G C 1.454 176.463 174.900 0.180 0.000 1.136 241 G CA 0.864 46.028 45.100 0.107 0.000 0.759 241 G HN 0.501 nan 8.290 nan 0.000 0.562 242 E N 0.697 120.970 120.200 0.122 0.000 2.051 242 E HA -0.091 4.260 4.350 0.002 0.000 0.192 242 E C 3.007 179.753 176.600 0.243 0.000 0.991 242 E CA 1.039 57.543 56.400 0.173 0.000 0.799 242 E CB -0.422 29.317 29.700 0.065 0.000 0.748 242 E HN 0.390 nan 8.360 nan 0.000 0.449 243 A N 1.139 124.020 122.820 0.102 0.000 1.902 243 A HA -0.135 4.186 4.320 0.002 0.000 0.217 243 A C 2.611 180.405 177.584 0.351 0.000 1.181 243 A CA 1.408 53.503 52.037 0.097 0.000 0.623 243 A CB -0.722 18.139 19.000 -0.232 0.000 0.818 243 A HN 0.121 nan 8.150 nan 0.000 0.443 244 V N -1.222 118.889 119.914 0.327 0.000 2.343 244 V HA -0.240 3.881 4.120 0.002 0.000 0.247 244 V C 2.287 178.571 176.094 0.318 0.000 1.051 244 V CA 2.124 64.600 62.300 0.293 0.000 1.036 244 V CB -0.934 30.982 31.823 0.155 0.000 0.654 244 V HN 0.641 nan 8.190 nan 0.000 0.451 245 F N 0.341 120.429 119.950 0.231 0.000 2.134 245 F HA -0.218 4.310 4.527 0.001 0.000 0.299 245 F C 2.087 178.021 175.800 0.224 0.000 1.097 245 F CA 1.687 59.835 58.000 0.246 0.000 1.264 245 F CB -0.486 38.664 39.000 0.250 0.000 1.001 245 F HN 0.195 nan 8.300 nan 0.000 0.479 246 F N 0.643 120.668 119.950 0.125 0.000 2.069 246 F HA -0.290 4.238 4.527 0.001 0.000 0.298 246 F C 2.428 178.215 175.800 -0.022 0.000 1.113 246 F CA 2.075 60.090 58.000 0.025 0.000 1.214 246 F CB -1.122 37.933 39.000 0.092 0.000 0.978 246 F HN 0.067 nan 8.300 nan 0.000 0.474 247 C N 0.640 120.008 119.300 0.112 0.000 2.425 247 C HA -0.137 4.323 4.460 0.002 0.000 0.277 247 C C 2.808 177.832 174.990 0.057 0.000 1.280 247 C CA 0.927 59.927 59.018 -0.030 0.000 1.744 247 C CB -1.508 26.127 27.740 -0.175 0.000 1.989 247 C HN 0.540 nan 8.230 nan 0.000 0.491 248 L N 0.395 121.674 121.223 0.093 0.000 2.012 248 L HA -0.252 4.089 4.340 0.002 0.000 0.210 248 L C 2.834 179.644 176.870 -0.099 0.000 1.073 248 L CA 1.652 56.523 54.840 0.052 0.000 0.748 248 L CB -0.796 41.250 42.059 -0.022 0.000 0.891 248 L HN 0.452 nan 8.230 nan 0.000 0.431 249 Q N -0.598 118.988 119.800 -0.357 0.000 2.030 249 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 249 Q C 2.396 178.234 176.000 -0.270 0.000 0.986 249 Q CA 1.319 56.894 55.803 -0.381 0.000 0.843 249 Q CB -0.145 28.295 28.738 -0.497 0.000 0.904 249 Q HN 0.276 nan 8.270 nan 0.000 0.420 250 R N 0.059 120.354 120.500 -0.342 0.000 2.120 250 R HA -0.107 4.233 4.340 0.002 0.000 0.234 250 R C 1.873 178.137 176.300 -0.059 0.000 1.123 250 R CA 0.996 56.946 56.100 -0.250 0.000 0.975 250 R CB -0.843 29.247 30.300 -0.350 0.000 0.866 250 R HN 0.321 nan 8.270 nan 0.000 0.446 251 F N 0.869 120.751 119.950 -0.113 0.000 2.098 251 F HA -0.049 4.479 4.527 0.002 0.000 0.294 251 F C 2.082 177.898 175.800 0.026 0.000 1.107 251 F CA 1.302 59.297 58.000 -0.008 0.000 1.234 251 F CB -0.552 38.505 39.000 0.095 0.000 1.002 251 F HN 0.023 nan 8.300 nan 0.000 0.472 252 A N 0.127 122.901 122.820 -0.078 0.000 1.892 252 A HA -0.284 4.037 4.320 0.002 0.000 0.218 252 A C 2.236 179.752 177.584 -0.114 0.000 1.188 252 A CA 2.090 54.057 52.037 -0.116 0.000 0.631 252 A CB -1.205 17.711 19.000 -0.140 0.000 0.822 252 A HN 0.613 nan 8.150 nan 0.000 0.447 253 E N -1.700 118.421 120.200 -0.131 0.000 2.017 253 E HA -0.236 4.115 4.350 0.002 0.000 0.193 253 E C 1.864 178.361 176.600 -0.171 0.000 0.997 253 E CA 1.442 57.765 56.400 -0.129 0.000 0.804 253 E CB -0.368 29.254 29.700 -0.130 0.000 0.757 253 E HN 0.658 nan 8.360 nan 0.000 0.448 254 Y N -0.174 119.906 120.300 -0.366 0.000 2.014 254 Y HA -0.333 4.218 4.550 0.002 0.000 0.272 254 Y C 1.910 177.438 175.900 -0.619 0.000 1.164 254 Y CA 2.322 60.106 58.100 -0.527 0.000 1.114 254 Y CB -0.362 37.646 38.460 -0.754 0.000 0.961 254 Y HN 0.214 nan 8.280 nan 0.000 0.489 255 Y N -0.855 119.251 120.300 -0.324 0.000 2.583 255 Y HA 0.084 4.635 4.550 0.002 0.000 0.293 255 Y C 2.152 177.827 175.900 -0.375 0.000 1.157 255 Y CA 0.397 58.179 58.100 -0.530 0.000 1.315 255 Y CB -0.750 36.893 38.460 -1.362 0.000 1.021 255 Y HN 0.240 nan 8.280 nan 0.000 0.536 256 A N 0.662 123.393 122.820 -0.148 0.000 2.016 256 A HA -0.095 4.226 4.320 0.002 0.000 0.217 256 A C 2.042 179.613 177.584 -0.022 0.000 1.162 256 A CA 1.439 53.479 52.037 0.005 0.000 0.662 256 A CB -0.254 18.757 19.000 0.019 0.000 0.812 256 A HN 0.495 nan 8.150 nan 0.000 0.450 257 K N -2.639 117.689 120.400 -0.121 0.000 2.402 257 K HA 0.142 4.463 4.320 0.002 0.000 0.204 257 K C -0.158 176.314 176.600 -0.214 0.000 1.056 257 K CA -0.574 55.622 56.287 -0.151 0.000 1.069 257 K CB -0.090 32.298 32.500 -0.187 0.000 0.888 257 K HN 0.180 nan 8.250 nan 0.000 0.546 258 Y N 4.837 124.884 120.300 -0.423 0.000 2.465 258 Y HA 0.004 4.555 4.550 0.002 0.000 0.331 258 Y C -0.442 175.190 175.900 -0.448 0.000 1.102 258 Y CA -1.156 56.588 58.100 -0.594 0.000 1.358 258 Y CB 0.530 38.520 38.460 -0.782 0.000 1.213 258 Y HN 0.193 nan 8.280 nan 0.000 0.525 259 D N 5.882 125.681 120.400 -1.001 0.000 2.383 259 D HA -0.042 4.599 4.640 0.002 0.000 0.245 259 D C 0.180 175.946 176.300 -0.890 0.000 1.263 259 D CA 0.073 53.647 54.000 -0.711 0.000 0.936 259 D CB -0.142 40.391 40.800 -0.446 0.000 1.053 259 D HN 0.519 nan 8.370 nan 0.000 0.507 260 F N 1.053 120.732 119.950 -0.452 0.000 2.710 260 F HA -0.097 4.431 4.527 0.001 0.000 0.298 260 F C 2.699 178.349 175.800 -0.250 0.000 1.137 260 F CA 0.378 58.209 58.000 -0.281 0.000 1.444 260 F CB 0.026 38.934 39.000 -0.153 0.000 1.111 260 F HN 0.331 nan 8.300 nan 0.000 0.580 261 S N -0.480 115.171 115.700 -0.082 0.000 2.474 261 S HA 0.005 4.476 4.470 0.002 0.000 0.235 261 S C 1.759 176.258 174.600 -0.168 0.000 0.997 261 S CA 0.835 58.979 58.200 -0.094 0.000 0.949 261 S CB -0.243 62.909 63.200 -0.080 0.000 0.766 261 S HN 0.231 nan 8.310 nan 0.000 0.517 262 A N 1.160 123.815 122.820 -0.274 0.000 2.016 262 A HA 0.703 5.023 4.320 0.002 0.000 0.202 262 A C 1.278 178.527 177.584 -0.558 0.000 1.632 262 A CA 0.400 52.143 52.037 -0.490 0.000 0.891 262 A CB -0.716 18.112 19.000 -0.285 0.000 1.103 262 A HN 0.622 nan 8.150 nan 0.000 0.547 263 G N -0.438 108.142 108.800 -0.367 0.000 2.488 263 G HA2 0.492 4.453 3.960 0.002 0.000 0.318 263 G HA3 0.492 4.453 3.960 0.002 0.000 0.318 263 G C -0.055 174.858 174.900 0.021 0.000 1.188 263 G CA 0.467 45.460 45.100 -0.177 0.000 0.944 263 G HN 0.759 nan 8.290 nan 0.000 0.495 264 T N -3.137 111.517 114.554 0.166 0.000 2.926 264 T HA 0.630 4.981 4.350 0.002 0.000 0.289 264 T C -0.682 174.193 174.700 0.292 0.000 1.054 264 T CA -0.730 61.495 62.100 0.207 0.000 1.015 264 T CB 1.709 70.581 68.868 0.006 0.000 1.167 264 T HN 0.401 nan 8.240 nan 0.000 0.526 265 V N 1.854 121.925 119.914 0.261 0.000 2.407 265 V HA 0.721 4.842 4.120 0.002 0.000 0.278 265 V C 0.108 176.285 176.094 0.138 0.000 1.037 265 V CA -0.355 62.053 62.300 0.180 0.000 0.900 265 V CB 1.003 32.936 31.823 0.183 0.000 0.983 265 V HN 1.114 nan 8.190 nan 0.000 0.459 266 S N 3.986 119.774 115.700 0.147 0.000 2.543 266 S HA 0.508 4.979 4.470 0.002 0.000 0.271 266 S C 0.172 174.881 174.600 0.181 0.000 1.148 266 S CA -0.675 57.643 58.200 0.196 0.000 0.914 266 S CB 1.517 64.871 63.200 0.257 0.000 1.096 266 S HN 0.557 nan 8.310 nan 0.000 0.471 267 L N 4.462 125.806 121.223 0.202 0.000 2.509 267 L HA 0.222 4.563 4.340 0.002 0.000 0.222 267 L C 1.475 178.506 176.870 0.268 0.000 1.123 267 L CA 0.588 55.539 54.840 0.185 0.000 0.856 267 L CB -0.319 41.761 42.059 0.035 0.000 0.985 267 L HN 0.665 nan 8.230 nan 0.000 0.456 268 I N -1.424 119.309 120.570 0.270 0.000 2.628 268 I HA -0.110 4.060 4.170 0.002 0.000 0.255 268 I C 0.916 177.193 176.117 0.267 0.000 1.119 268 I CA 0.715 62.189 61.300 0.290 0.000 1.448 268 I CB 0.352 38.552 38.000 0.334 0.000 1.133 268 I HN 0.166 nan 8.210 nan 0.000 0.438 269 H N 0.912 120.100 119.070 0.196 0.000 2.651 269 H HA 0.290 4.846 4.556 0.002 0.000 0.252 269 H C -2.592 172.824 175.328 0.148 0.000 1.365 269 H CA -2.091 54.055 56.048 0.162 0.000 1.539 269 H CB 0.829 30.697 29.762 0.178 0.000 1.621 269 H HN -0.125 nan 8.280 nan 0.000 0.526 270 P HA -0.028 nan 4.420 nan 0.000 0.262 270 P C -0.208 177.265 177.300 0.288 0.000 1.182 270 P CA 0.503 63.722 63.100 0.198 0.000 0.761 270 P CB 0.437 32.189 31.700 0.088 0.000 0.795 271 R N -0.822 119.844 120.500 0.276 0.000 3.963 271 R HA -0.213 4.128 4.340 0.002 0.000 0.394 271 R C 0.530 176.966 176.300 0.227 0.000 1.131 271 R CA 0.434 56.718 56.100 0.307 0.000 1.059 271 R CB -1.752 28.720 30.300 0.287 0.000 1.614 271 R HN 0.516 nan 8.270 nan 0.000 0.546 272 R N 2.098 122.728 120.500 0.216 0.000 2.538 272 R HA 0.005 4.346 4.340 0.002 0.000 0.282 272 R C 0.417 176.778 176.300 0.102 0.000 1.009 272 R CA 0.097 56.229 56.100 0.052 0.000 1.063 272 R CB 0.416 30.677 30.300 -0.065 0.000 0.945 272 R HN 0.100 nan 8.270 nan 0.000 0.414 273 H N 3.746 122.821 119.070 0.008 0.000 2.871 273 H HA -0.029 4.528 4.556 0.002 0.000 0.355 273 H C 0.771 176.149 175.328 0.084 0.000 1.092 273 H CA 0.886 56.954 56.048 0.033 0.000 1.420 273 H CB 0.796 30.565 29.762 0.011 0.000 1.400 273 H HN 0.654 nan 8.280 nan 0.000 0.604 274 R N 0.714 121.146 120.500 -0.113 0.000 2.091 274 R HA -0.139 4.202 4.340 0.002 0.000 0.238 274 R C 2.216 178.680 176.300 0.275 0.000 1.136 274 R CA 2.184 58.345 56.100 0.102 0.000 0.959 274 R CB -0.285 30.017 30.300 0.003 0.000 0.856 274 R HN 0.715 nan 8.270 nan 0.000 0.437 275 T N -1.939 112.834 114.554 0.363 0.000 3.023 275 T HA 0.014 4.365 4.350 0.002 0.000 0.266 275 T C 1.929 176.722 174.700 0.155 0.000 1.093 275 T CA 0.740 62.981 62.100 0.236 0.000 1.129 275 T CB -0.105 68.878 68.868 0.192 0.000 0.899 275 T HN -0.033 nan 8.240 nan 0.000 0.491 276 V N 0.548 120.570 119.914 0.180 0.000 2.407 276 V HA -0.038 4.083 4.120 0.002 0.000 0.245 276 V C 2.224 178.369 176.094 0.086 0.000 1.041 276 V CA 1.377 63.728 62.300 0.085 0.000 1.040 276 V CB -1.025 30.823 31.823 0.041 0.000 0.671 276 V HN 0.562 nan 8.190 nan 0.000 0.455 277 Y N 1.740 122.060 120.300 0.034 0.000 2.151 277 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 277 Y C 2.666 178.574 175.900 0.012 0.000 1.166 277 Y CA 2.337 60.454 58.100 0.029 0.000 1.163 277 Y CB -0.341 38.166 38.460 0.079 0.000 0.974 277 Y HN 0.434 nan 8.280 nan 0.000 0.511 278 E N 0.498 120.669 120.200 -0.049 0.000 2.070 278 E HA -0.372 3.979 4.350 0.002 0.000 0.197 278 E C 2.389 178.902 176.600 -0.145 0.000 1.004 278 E CA 1.858 58.185 56.400 -0.121 0.000 0.805 278 E CB -0.375 29.347 29.700 0.035 0.000 0.744 278 E HN 0.566 nan 8.360 nan 0.000 0.451 279 R N 0.312 120.760 120.500 -0.086 0.000 2.115 279 R HA -0.061 4.280 4.340 0.002 0.000 0.226 279 R C 2.259 178.485 176.300 -0.124 0.000 1.100 279 R CA 1.307 57.360 56.100 -0.077 0.000 0.980 279 R CB -0.363 29.914 30.300 -0.038 0.000 0.875 279 R HN 0.103 nan 8.270 nan 0.000 0.445 280 V N 0.128 119.931 119.914 -0.185 0.000 2.343 280 V HA -0.201 3.920 4.120 0.002 0.000 0.247 280 V C 2.294 178.168 176.094 -0.367 0.000 1.051 280 V CA 1.658 63.788 62.300 -0.282 0.000 1.036 280 V CB -0.252 31.374 31.823 -0.329 0.000 0.654 280 V HN 0.220 nan 8.190 nan 0.000 0.451 281 V N -0.305 119.350 119.914 -0.431 0.000 2.295 281 V HA -0.295 3.826 4.120 0.002 0.000 0.246 281 V C 2.594 178.622 176.094 -0.109 0.000 1.049 281 V CA 2.279 64.395 62.300 -0.308 0.000 1.024 281 V CB -0.725 30.843 31.823 -0.425 0.000 0.648 281 V HN 0.440 nan 8.190 nan 0.000 0.447 282 R N -0.680 119.751 120.500 -0.115 0.000 2.091 282 R HA -0.176 4.165 4.340 0.002 0.000 0.238 282 R C 2.602 178.885 176.300 -0.029 0.000 1.136 282 R CA 1.785 57.852 56.100 -0.055 0.000 0.959 282 R CB -0.325 29.945 30.300 -0.050 0.000 0.856 282 R HN 0.378 nan 8.270 nan 0.000 0.437 283 R N -0.703 119.777 120.500 -0.034 0.000 2.075 283 R HA -0.179 4.162 4.340 0.002 0.000 0.232 283 R C 2.185 178.513 176.300 0.047 0.000 1.126 283 R CA 1.885 57.985 56.100 -0.001 0.000 0.963 283 R CB -0.253 30.042 30.300 -0.008 0.000 0.858 283 R HN 0.324 nan 8.270 nan 0.000 0.435 284 H N 0.574 119.621 119.070 -0.039 0.000 2.290 284 H HA -0.083 4.474 4.556 0.001 0.000 0.298 284 H C 1.920 177.295 175.328 0.079 0.000 1.087 284 H CA 2.093 58.176 56.048 0.060 0.000 1.291 284 H CB -0.326 29.460 29.762 0.039 0.000 1.369 284 H HN 0.130 nan 8.280 nan 0.000 0.492 285 L N -0.007 121.196 121.223 -0.034 0.000 2.201 285 L HA -0.101 4.240 4.340 0.002 0.000 0.212 285 L C 2.362 179.191 176.870 -0.068 0.000 1.105 285 L CA 1.267 56.054 54.840 -0.089 0.000 0.775 285 L CB -0.351 41.693 42.059 -0.024 0.000 0.913 285 L HN 0.429 nan 8.230 nan 0.000 0.440 286 E N 0.275 120.458 120.200 -0.028 0.000 2.072 286 E HA -0.179 4.172 4.350 0.002 0.000 0.191 286 E C 2.346 178.949 176.600 0.006 0.000 0.985 286 E CA 0.955 57.351 56.400 -0.007 0.000 0.801 286 E CB -0.012 29.688 29.700 0.001 0.000 0.750 286 E HN 0.440 nan 8.360 nan 0.000 0.452 287 L N 0.541 121.778 121.223 0.024 0.000 2.093 287 L HA -0.141 4.200 4.340 0.002 0.000 0.208 287 L C 2.504 179.461 176.870 0.146 0.000 1.085 287 L CA 0.607 55.515 54.840 0.114 0.000 0.755 287 L CB -0.209 41.980 42.059 0.217 0.000 0.904 287 L HN 0.207 nan 8.230 nan 0.000 0.435 288 L N -0.403 120.781 121.223 -0.065 0.000 2.056 288 L HA -0.081 4.260 4.340 0.002 0.000 0.207 288 L C 2.440 179.269 176.870 -0.068 0.000 1.078 288 L CA 1.549 56.263 54.840 -0.210 0.000 0.749 288 L CB -0.578 41.245 42.059 -0.394 0.000 0.901 288 L HN 0.223 nan 8.230 nan 0.000 0.433 289 G N -0.885 107.888 108.800 -0.045 0.000 2.440 289 G HA2 -0.347 3.614 3.960 0.002 0.000 0.218 289 G HA3 -0.347 3.614 3.960 0.002 0.000 0.218 289 G C 1.715 176.693 174.900 0.130 0.000 1.154 289 G CA 1.057 46.181 45.100 0.041 0.000 0.767 289 G HN 0.564 nan 8.290 nan 0.000 0.552 290 S N 0.400 116.122 115.700 0.038 0.000 2.377 290 S HA -0.006 4.465 4.470 0.002 0.000 0.223 290 S C 2.270 176.836 174.600 -0.057 0.000 1.030 290 S CA 1.302 59.495 58.200 -0.011 0.000 0.970 290 S CB -0.221 62.964 63.200 -0.024 0.000 0.830 290 S HN 0.264 nan 8.310 nan 0.000 0.473 291 R N 2.039 122.493 120.500 -0.077 0.000 2.094 291 R HA -0.055 4.285 4.340 0.002 0.000 0.239 291 R C 2.279 178.434 176.300 -0.242 0.000 1.137 291 R CA 2.265 58.224 56.100 -0.236 0.000 0.943 291 R CB -0.970 29.119 30.300 -0.352 0.000 0.850 291 R HN 0.572 nan 8.270 nan 0.000 0.433 292 K N -0.155 120.199 120.400 -0.077 0.000 2.020 292 K HA -0.213 4.108 4.320 0.002 0.000 0.212 292 K C 2.268 178.895 176.600 0.046 0.000 1.050 292 K CA 2.096 58.436 56.287 0.088 0.000 0.929 292 K CB -0.276 32.264 32.500 0.067 0.000 0.714 292 K HN 0.192 nan 8.250 nan 0.000 0.443 293 R N 0.738 121.232 120.500 -0.010 0.000 2.091 293 R HA -0.166 4.175 4.340 0.002 0.000 0.238 293 R C 2.407 178.646 176.300 -0.102 0.000 1.136 293 R CA 1.765 57.678 56.100 -0.310 0.000 0.959 293 R CB -0.425 29.562 30.300 -0.522 0.000 0.856 293 R HN 0.387 nan 8.270 nan 0.000 0.437 294 L N 0.708 121.886 121.223 -0.076 0.000 2.083 294 L HA -0.159 4.182 4.340 0.002 0.000 0.209 294 L C 1.815 178.711 176.870 0.044 0.000 1.083 294 L CA 1.631 56.445 54.840 -0.043 0.000 0.752 294 L CB -0.209 41.798 42.059 -0.087 0.000 0.899 294 L HN 0.251 nan 8.230 nan 0.000 0.433 295 E N -0.441 119.814 120.200 0.092 0.000 2.072 295 E HA -0.198 4.153 4.350 0.002 0.000 0.190 295 E C 1.922 178.751 176.600 0.383 0.000 0.982 295 E CA 1.221 57.746 56.400 0.209 0.000 0.803 295 E CB -0.415 29.429 29.700 0.241 0.000 0.755 295 E HN 0.620 nan 8.360 nan 0.000 0.453 296 W N 1.791 123.166 121.300 0.124 0.000 2.338 296 W HA -0.145 4.516 4.660 0.002 0.000 0.304 296 W C 2.352 178.946 176.519 0.125 0.000 1.212 296 W CA 1.062 58.494 57.345 0.146 0.000 1.264 296 W CB -0.754 28.800 29.460 0.157 0.000 1.142 296 W HN 0.161 nan 8.180 nan 0.000 0.512 297 E N 0.177 120.558 120.200 0.302 0.000 2.106 297 E HA -0.147 4.204 4.350 0.002 0.000 0.192 297 E C 1.985 178.662 176.600 0.129 0.000 0.984 297 E CA 1.430 57.926 56.400 0.161 0.000 0.806 297 E CB -0.127 29.612 29.700 0.065 0.000 0.750 297 E HN 0.099 nan 8.360 nan 0.000 0.458 298 K N -1.099 119.383 120.400 0.137 0.000 2.057 298 K HA -0.168 4.153 4.320 0.002 0.000 0.206 298 K C 2.169 178.841 176.600 0.120 0.000 1.050 298 K CA 1.359 57.706 56.287 0.101 0.000 0.935 298 K CB -0.275 32.278 32.500 0.088 0.000 0.715 298 K HN 0.278 nan 8.250 nan 0.000 0.439 299 H N 1.094 120.227 119.070 0.104 0.000 2.353 299 H HA -0.047 4.509 4.556 0.001 0.000 0.300 299 H C 1.852 177.258 175.328 0.130 0.000 1.090 299 H CA 1.715 57.842 56.048 0.131 0.000 1.327 299 H CB -0.070 29.749 29.762 0.095 0.000 1.383 299 H HN 0.071 nan 8.280 nan 0.000 0.508 300 I N 0.318 120.961 120.570 0.121 0.000 2.226 300 I HA -0.248 3.923 4.170 0.002 0.000 0.245 300 I C 2.679 178.782 176.117 -0.023 0.000 1.100 300 I CA 0.996 62.327 61.300 0.052 0.000 1.374 300 I CB -0.474 37.600 38.000 0.124 0.000 1.057 300 I HN 0.480 nan 8.210 nan 0.000 0.413 301 A N 0.006 122.817 122.820 -0.016 0.000 2.024 301 A HA -0.198 4.123 4.320 0.002 0.000 0.220 301 A C 2.108 179.623 177.584 -0.115 0.000 1.164 301 A CA 1.629 53.638 52.037 -0.045 0.000 0.643 301 A CB -0.297 18.688 19.000 -0.025 0.000 0.806 301 A HN 0.324 nan 8.150 nan 0.000 0.451 302 E N -0.647 119.432 120.200 -0.202 0.000 2.400 302 E HA 0.049 4.400 4.350 0.002 0.000 0.195 302 E C -0.151 176.046 176.600 -0.672 0.000 1.012 302 E CA 0.467 56.631 56.400 -0.394 0.000 0.875 302 E CB 0.072 29.518 29.700 -0.424 0.000 0.859 302 E HN 0.713 nan 8.360 nan 0.000 0.498 303 H N 0.327 119.248 119.070 -0.247 0.000 2.379 303 H HA 0.254 4.810 4.556 0.001 0.000 0.229 303 H C 0.876 176.124 175.328 -0.134 0.000 1.423 303 H CA -0.308 55.605 56.048 -0.226 0.000 1.375 303 H CB 0.662 30.190 29.762 -0.390 0.000 1.592 303 H HN -0.081 nan 8.280 nan 0.000 0.507 304 K N 0.937 121.324 120.400 -0.022 0.000 2.127 304 K HA -0.182 4.139 4.320 0.002 0.000 0.208 304 K C 1.789 178.403 176.600 0.023 0.000 1.047 304 K CA 1.399 57.685 56.287 -0.001 0.000 0.927 304 K CB 0.257 32.751 32.500 -0.010 0.000 0.716 304 K HN 0.562 nan 8.250 nan 0.000 0.450 305 E N 1.061 121.280 120.200 0.031 0.000 2.338 305 E HA -0.180 4.171 4.350 0.002 0.000 0.197 305 E C 0.563 177.186 176.600 0.040 0.000 1.007 305 E CA 1.162 57.582 56.400 0.033 0.000 0.849 305 E CB -0.143 29.575 29.700 0.030 0.000 0.774 305 E HN 0.189 nan 8.360 nan 0.000 0.506 306 D N 1.174 121.607 120.400 0.055 0.000 2.349 306 D HA 0.112 4.753 4.640 0.002 0.000 0.224 306 D C 0.811 177.154 176.300 0.072 0.000 1.029 306 D CA 0.827 54.869 54.000 0.070 0.000 0.879 306 D CB 0.149 41.030 40.800 0.135 0.000 0.906 306 D HN 0.303 nan 8.370 nan 0.000 0.528 307 G N 0.696 109.533 108.800 0.063 0.000 2.671 307 G HA2 0.504 4.465 3.960 0.002 0.000 0.275 307 G HA3 0.504 4.465 3.960 0.002 0.000 0.275 307 G C -2.147 172.787 174.900 0.056 0.000 1.368 307 G CA -0.795 44.347 45.100 0.069 0.000 1.044 307 G HN -0.052 nan 8.290 nan 0.000 0.543 308 P HA 0.217 nan 4.420 nan 0.000 0.277 308 P C -0.159 177.201 177.300 0.100 0.000 1.276 308 P CA -0.769 62.370 63.100 0.066 0.000 0.788 308 P CB 0.762 32.492 31.700 0.049 0.000 1.114 309 L N 1.043 122.335 121.223 0.115 0.000 2.615 309 L HA 0.003 4.344 4.340 0.002 0.000 0.271 309 L C 0.548 177.518 176.870 0.167 0.000 1.183 309 L CA 0.368 55.316 54.840 0.180 0.000 0.933 309 L CB -0.474 41.670 42.059 0.142 0.000 1.199 309 L HN 0.348 nan 8.230 nan 0.000 0.487 310 D N 5.019 125.560 120.400 0.235 0.000 2.380 310 D HA -0.010 4.631 4.640 0.002 0.000 0.230 310 D C 0.699 177.147 176.300 0.247 0.000 1.154 310 D CA -0.327 53.793 54.000 0.199 0.000 0.859 310 D CB 1.111 42.021 40.800 0.183 0.000 1.045 310 D HN 0.586 nan 8.370 nan 0.000 0.495 311 E N 3.060 123.356 120.200 0.161 0.000 2.204 311 E HA -0.151 4.200 4.350 0.002 0.000 0.195 311 E C 1.198 177.903 176.600 0.176 0.000 0.990 311 E CA 0.791 57.284 56.400 0.154 0.000 0.821 311 E CB 0.056 29.804 29.700 0.079 0.000 0.750 311 E HN 0.627 nan 8.360 nan 0.000 0.477 312 N N 0.813 119.602 118.700 0.148 0.000 2.142 312 N HA -0.146 4.595 4.740 0.002 0.000 0.186 312 N C 1.548 177.154 175.510 0.160 0.000 1.023 312 N CA 1.326 54.451 53.050 0.126 0.000 0.852 312 N CB -0.104 38.442 38.487 0.098 0.000 0.998 312 N HN 0.041 nan 8.380 nan 0.000 0.424 313 D N -0.311 120.228 120.400 0.232 0.000 2.117 313 D HA -0.102 4.539 4.640 0.002 0.000 0.198 313 D C 1.463 177.985 176.300 0.369 0.000 0.982 313 D CA 0.684 54.872 54.000 0.314 0.000 0.828 313 D CB -0.080 40.951 40.800 0.386 0.000 0.967 313 D HN 0.123 nan 8.370 nan 0.000 0.464 314 F N 0.509 120.556 119.950 0.162 0.000 2.102 314 F HA -0.149 4.379 4.527 0.001 0.000 0.298 314 F C 2.598 178.317 175.800 -0.135 0.000 1.105 314 F CA 1.395 59.256 58.000 -0.233 0.000 1.239 314 F CB -0.637 38.154 39.000 -0.348 0.000 0.991 314 F HN -0.139 nan 8.300 nan 0.000 0.474 315 S N -0.145 115.605 115.700 0.083 0.000 2.365 315 S HA -0.255 4.216 4.470 0.002 0.000 0.225 315 S C 2.259 176.819 174.600 -0.066 0.000 1.039 315 S CA 1.419 59.621 58.200 0.005 0.000 1.033 315 S CB -0.807 62.433 63.200 0.068 0.000 0.887 315 S HN 0.511 nan 8.310 nan 0.000 0.447 316 A N 0.279 123.091 122.820 -0.014 0.000 1.930 316 A HA 0.120 4.441 4.320 0.002 0.000 0.217 316 A C 1.651 179.207 177.584 -0.046 0.000 1.175 316 A CA 1.220 53.253 52.037 -0.006 0.000 0.627 316 A CB -0.878 18.148 19.000 0.043 0.000 0.815 316 A HN 0.525 nan 8.150 nan 0.000 0.443 320 N N 0.166 118.842 118.700 -0.040 0.000 2.166 320 N HA -0.173 4.568 4.740 0.002 0.000 0.186 320 N C 0.854 176.355 175.510 -0.014 0.000 1.019 320 N CA 1.416 54.456 53.050 -0.017 0.000 0.856 320 N CB 0.244 38.726 38.487 -0.008 0.000 0.993 320 N HN 0.204 nan 8.380 nan 0.000 0.426 321 E N 0.204 120.382 120.200 -0.037 0.000 2.077 321 E HA -0.097 4.254 4.350 0.002 0.000 0.193 321 E C 1.874 178.481 176.600 0.012 0.000 0.989 321 E CA 1.022 57.412 56.400 -0.016 0.000 0.800 321 E CB -0.667 29.005 29.700 -0.048 0.000 0.746 321 E HN 0.387 nan 8.360 nan 0.000 0.452 322 T N 0.681 115.232 114.554 -0.005 0.000 2.788 322 T HA -0.089 4.262 4.350 0.002 0.000 0.268 322 T C 1.863 176.582 174.700 0.033 0.000 1.044 322 T CA 1.648 63.754 62.100 0.011 0.000 1.139 322 T CB -0.265 68.600 68.868 -0.005 0.000 0.867 322 T HN 0.150 nan 8.240 nan 0.000 0.454 323 T N 2.036 116.606 114.554 0.027 0.000 2.995 323 T HA -0.027 4.324 4.350 0.002 0.000 0.269 323 T C 1.845 176.579 174.700 0.056 0.000 1.091 323 T CA 0.766 62.889 62.100 0.038 0.000 1.128 323 T CB -0.152 68.730 68.868 0.024 0.000 0.891 323 T HN 0.467 nan 8.240 nan 0.000 0.492 324 Q N 0.353 120.188 119.800 0.058 0.000 2.482 324 Q HA 0.138 4.479 4.340 0.002 0.000 0.209 324 Q C 0.804 176.879 176.000 0.126 0.000 0.961 324 Q CA 0.580 56.429 55.803 0.078 0.000 0.945 324 Q CB 0.265 29.039 28.738 0.060 0.000 1.012 324 Q HN 0.312 nan 8.270 nan 0.000 0.515 325 R N 0.727 121.308 120.500 0.136 0.000 2.711 325 R HA 0.217 4.558 4.340 0.002 0.000 0.350 325 R C -2.610 173.826 176.300 0.227 0.000 1.146 325 R CA -1.176 55.048 56.100 0.207 0.000 1.190 325 R CB 0.876 31.258 30.300 0.136 0.000 1.312 325 R HN 0.062 nan 8.270 nan 0.000 0.635 326 P HA 0.051 nan 4.420 nan 0.000 0.275 326 P C 0.396 177.897 177.300 0.334 0.000 1.227 326 P CA 0.064 63.285 63.100 0.202 0.000 0.781 326 P CB 1.727 33.507 31.700 0.134 0.000 0.906 327 S N 0.652 116.539 115.700 0.313 0.000 2.511 327 S HA -0.006 4.465 4.470 0.002 0.000 0.214 327 S C 0.829 175.544 174.600 0.192 0.000 0.997 327 S CA -0.248 58.188 58.200 0.394 0.000 0.908 327 S CB -0.664 62.773 63.200 0.395 0.000 0.803 327 S HN 0.525 nan 8.310 nan 0.000 0.504 328 N N 2.442 121.224 118.700 0.137 0.000 2.546 328 N HA 0.196 4.937 4.740 0.002 0.000 0.286 328 N C -0.427 175.116 175.510 0.055 0.000 1.259 328 N CA -0.203 52.895 53.050 0.080 0.000 0.939 328 N CB 0.134 38.661 38.487 0.067 0.000 1.243 328 N HN 0.416 nan 8.380 nan 0.000 0.511 329 S N -1.761 113.973 115.700 0.056 0.000 2.600 329 S HA 0.609 5.080 4.470 0.002 0.000 0.300 329 S C -1.938 172.654 174.600 -0.013 0.000 1.087 329 S CA -1.209 57.013 58.200 0.036 0.000 0.965 329 S CB 2.372 65.615 63.200 0.071 0.000 1.089 329 S HN -0.202 nan 8.310 nan 0.000 0.496 330 P HA -0.097 nan 4.420 nan 0.000 0.217 330 P C -0.495 176.534 177.300 -0.452 0.000 1.158 330 P CA 1.693 64.661 63.100 -0.220 0.000 0.887 330 P CB -0.168 31.448 31.700 -0.141 0.000 0.792 331 Y N -2.876 117.361 120.300 -0.104 0.000 2.446 331 Y HA 0.448 4.999 4.550 0.002 0.000 0.345 331 Y C -0.159 175.754 175.900 0.021 0.000 0.984 331 Y CA -1.176 56.855 58.100 -0.114 0.000 1.058 331 Y CB 1.947 40.355 38.460 -0.087 0.000 1.220 331 Y HN -0.484 nan 8.280 nan 0.000 0.455 332 V N 3.966 124.021 119.914 0.234 0.000 2.305 332 V HA 0.341 4.462 4.120 0.002 0.000 0.275 332 V C -0.861 175.291 176.094 0.097 0.000 1.020 332 V CA -0.755 61.579 62.300 0.056 0.000 0.811 332 V CB 0.920 32.645 31.823 -0.163 0.000 1.031 332 V HN 0.531 nan 8.190 nan 0.000 0.439 333 V N 3.875 123.839 119.914 0.084 0.000 2.334 333 V HA 0.350 4.471 4.120 0.002 0.000 0.281 333 V C 0.308 176.423 176.094 0.035 0.000 1.016 333 V CA -0.520 61.810 62.300 0.050 0.000 0.832 333 V CB 1.631 33.437 31.823 -0.029 0.000 0.999 333 V HN 0.894 nan 8.190 nan 0.000 0.439 334 E N 3.691 123.920 120.200 0.048 0.000 2.223 334 E HA 0.093 4.444 4.350 0.002 0.000 0.282 334 E C -0.526 176.145 176.600 0.118 0.000 1.046 334 E CA -0.598 55.879 56.400 0.128 0.000 0.857 334 E CB 0.744 30.573 29.700 0.217 0.000 1.055 334 E HN 0.690 nan 8.360 nan 0.000 0.409 335 D N 4.447 124.897 120.400 0.084 0.000 2.401 335 D HA -0.077 4.564 4.640 0.002 0.000 0.254 335 D C 0.681 176.834 176.300 -0.246 0.000 1.192 335 D CA -0.198 53.756 54.000 -0.076 0.000 0.885 335 D CB 0.300 41.043 40.800 -0.096 0.000 1.147 335 D HN 0.457 nan 8.370 nan 0.000 0.478 336 F N 1.998 121.932 119.950 -0.026 0.000 2.604 336 F HA -0.015 4.513 4.527 0.001 0.000 0.298 336 F C 1.722 177.346 175.800 -0.294 0.000 1.131 336 F CA -0.011 57.877 58.000 -0.187 0.000 1.457 336 F CB -0.769 38.150 39.000 -0.135 0.000 1.095 336 F HN 0.180 nan 8.300 nan 0.000 0.574 337 V N -1.019 118.698 119.914 -0.328 0.000 3.621 337 V HA 0.296 4.417 4.120 0.002 0.000 0.285 337 V C 0.610 176.574 176.094 -0.217 0.000 1.346 337 V CA 0.754 62.938 62.300 -0.194 0.000 1.104 337 V CB -0.637 31.090 31.823 -0.161 0.000 0.913 337 V HN 0.510 nan 8.190 nan 0.000 0.432 338 N N -2.391 116.099 118.700 -0.351 0.000 1.926 338 N HA 0.021 4.762 4.740 0.002 0.000 0.221 338 N C 0.211 175.545 175.510 -0.293 0.000 1.410 338 N CA 0.137 53.036 53.050 -0.252 0.000 0.711 338 N CB -0.658 37.771 38.487 -0.097 0.000 1.126 338 N HN 0.260 nan 8.380 nan 0.000 0.546 339 Y N -0.615 119.583 120.300 -0.170 0.000 4.656 339 Y HA -0.262 4.289 4.550 0.002 0.000 0.221 339 Y C 0.161 176.120 175.900 0.098 0.000 1.045 339 Y CA 0.453 58.535 58.100 -0.030 0.000 1.926 339 Y CB -2.324 36.032 38.460 -0.175 0.000 1.618 339 Y HN 0.102 nan 8.280 nan 0.000 0.615 340 V N 1.455 121.444 119.914 0.125 0.000 2.694 340 V HA -0.138 3.983 4.120 0.002 0.000 0.306 340 V C 0.990 177.211 176.094 0.212 0.000 1.054 340 V CA 0.379 62.767 62.300 0.146 0.000 1.161 340 V CB 0.749 32.603 31.823 0.051 0.000 0.916 340 V HN 0.436 nan 8.190 nan 0.000 0.490 341 N N 3.955 122.800 118.700 0.242 0.000 2.868 341 N HA 0.057 4.798 4.740 0.002 0.000 0.252 341 N C 1.030 176.633 175.510 0.155 0.000 1.130 341 N CA -0.231 52.940 53.050 0.201 0.000 1.026 341 N CB 0.160 38.784 38.487 0.228 0.000 1.335 341 N HN 0.846 nan 8.380 nan 0.000 0.516 342 C N 0.345 119.738 119.300 0.154 0.000 2.430 342 C HA 0.155 4.616 4.460 0.002 0.000 0.288 342 C C 1.748 176.842 174.990 0.172 0.000 1.448 342 C CA 0.319 59.440 59.018 0.171 0.000 1.784 342 C CB -1.324 26.587 27.740 0.284 0.000 1.776 342 C HN 0.565 nan 8.230 nan 0.000 0.547 343 G N 0.755 109.658 108.800 0.172 0.000 3.337 343 G HA2 0.179 4.140 3.960 0.002 0.000 0.246 343 G HA3 0.179 4.140 3.960 0.002 0.000 0.246 343 G C 1.642 176.663 174.900 0.202 0.000 1.131 343 G CA 0.123 45.372 45.100 0.249 0.000 0.773 343 G HN 0.788 nan 8.290 nan 0.000 0.544 344 R N -0.043 120.547 120.500 0.150 0.000 2.235 344 R HA 0.129 4.470 4.340 0.002 0.000 0.213 344 R C 1.921 178.271 176.300 0.084 0.000 1.059 344 R CA 0.340 56.513 56.100 0.122 0.000 0.997 344 R CB -0.218 30.151 30.300 0.115 0.000 0.884 344 R HN 0.175 nan 8.270 nan 0.000 0.462 345 R N 0.895 121.438 120.500 0.070 0.000 2.236 345 R HA 0.124 4.465 4.340 0.002 0.000 0.208 345 R C 0.029 176.324 176.300 -0.008 0.000 1.036 345 R CA 0.213 56.331 56.100 0.031 0.000 1.001 345 R CB 0.348 30.665 30.300 0.029 0.000 0.896 345 R HN -0.012 nan 8.270 nan 0.000 0.464 346 V N 3.250 123.147 119.914 -0.028 0.000 2.421 346 V HA -0.030 4.091 4.120 0.002 0.000 0.271 346 V C 0.388 176.469 176.094 -0.021 0.000 1.031 346 V CA 0.257 62.497 62.300 -0.100 0.000 1.032 346 V CB 0.774 32.447 31.823 -0.251 0.000 1.009 346 V HN 0.185 nan 8.190 nan 0.000 0.477 347 Q N 3.215 122.994 119.800 -0.035 0.000 2.354 347 Q HA 0.336 4.677 4.340 0.002 0.000 0.244 347 Q C 1.508 177.498 176.000 -0.018 0.000 0.969 347 Q CA 0.347 56.138 55.803 -0.019 0.000 0.885 347 Q CB 1.090 29.814 28.738 -0.024 0.000 1.241 347 Q HN 0.781 nan 8.270 nan 0.000 0.461 348 A N 1.993 124.801 122.820 -0.020 0.000 1.958 348 A HA -0.264 4.057 4.320 0.002 0.000 0.221 348 A C 2.039 179.607 177.584 -0.025 0.000 1.178 348 A CA 2.485 54.503 52.037 -0.031 0.000 0.642 348 A CB -0.637 18.346 19.000 -0.029 0.000 0.816 348 A HN 0.805 nan 8.150 nan 0.000 0.453 349 S N -1.090 114.598 115.700 -0.020 0.000 2.423 349 S HA -0.097 4.374 4.470 0.002 0.000 0.231 349 S C 1.807 176.402 174.600 -0.008 0.000 1.014 349 S CA 0.953 59.143 58.200 -0.016 0.000 0.965 349 S CB -0.251 62.937 63.200 -0.021 0.000 0.785 349 S HN 0.487 nan 8.310 nan 0.000 0.495 350 R N 1.164 121.657 120.500 -0.011 0.000 2.193 350 R HA 0.275 4.616 4.340 0.002 0.000 0.213 350 R C 2.123 178.448 176.300 0.041 0.000 1.055 350 R CA 0.458 56.558 56.100 0.001 0.000 0.995 350 R CB -1.639 28.629 30.300 -0.054 0.000 0.893 350 R HN 0.435 nan 8.270 nan 0.000 0.459 351 V N 1.683 121.623 119.914 0.044 0.000 2.636 351 V HA -0.274 3.846 4.120 0.002 0.000 0.258 351 V C 2.603 178.746 176.094 0.082 0.000 1.092 351 V CA 1.979 64.321 62.300 0.069 0.000 1.110 351 V CB -0.636 31.144 31.823 -0.071 0.000 0.685 351 V HN 0.319 nan 8.190 nan 0.000 0.481 352 R N -0.393 120.147 120.500 0.066 0.000 2.055 352 R HA -0.185 4.156 4.340 0.002 0.000 0.228 352 R C 2.411 178.784 176.300 0.122 0.000 1.143 352 R CA 1.954 58.101 56.100 0.079 0.000 0.945 352 R CB -0.501 29.832 30.300 0.055 0.000 0.841 352 R HN 0.638 nan 8.270 nan 0.000 0.429 353 H N 1.109 120.181 119.070 0.003 0.000 2.340 353 H HA -0.148 4.409 4.556 0.001 0.000 0.294 353 H C 2.103 177.439 175.328 0.014 0.000 1.056 353 H CA 2.689 58.727 56.048 -0.017 0.000 1.185 353 H CB -0.804 28.919 29.762 -0.065 0.000 1.379 353 H HN 0.224 nan 8.280 nan 0.000 0.540 354 I N 0.011 120.427 120.570 -0.257 0.000 2.178 354 I HA -0.398 3.773 4.170 0.002 0.000 0.243 354 I C 2.513 178.710 176.117 0.134 0.000 1.019 354 I CA 2.297 63.492 61.300 -0.177 0.000 1.294 354 I CB -0.447 37.538 38.000 -0.025 0.000 0.996 354 I HN 0.408 nan 8.210 nan 0.000 0.415 355 Q N -0.334 119.598 119.800 0.219 0.000 2.435 355 Q HA -0.148 4.193 4.340 0.002 0.000 0.207 355 Q C 1.914 178.049 176.000 0.225 0.000 0.956 355 Q CA 0.819 56.806 55.803 0.307 0.000 0.917 355 Q CB 0.066 28.944 28.738 0.234 0.000 0.997 355 Q HN 0.545 nan 8.270 nan 0.000 0.497 356 Q N -0.186 119.701 119.800 0.144 0.000 2.178 356 Q HA -0.071 4.270 4.340 0.002 0.000 0.195 356 Q C 1.248 177.311 176.000 0.105 0.000 0.960 356 Q CA 0.656 56.526 55.803 0.112 0.000 0.843 356 Q CB 0.015 28.808 28.738 0.093 0.000 0.927 356 Q HN 0.323 nan 8.270 nan 0.000 0.487 357 E N -0.243 119.973 120.200 0.026 0.000 2.455 357 E HA -0.139 4.212 4.350 0.002 0.000 0.202 357 E C 1.409 178.075 176.600 0.109 0.000 1.045 357 E CA 0.522 56.925 56.400 0.005 0.000 0.872 357 E CB 0.055 29.623 29.700 -0.220 0.000 0.792 357 E HN 0.313 nan 8.360 nan 0.000 0.542 358 F N 0.782 120.828 119.950 0.159 0.000 2.262 358 F HA 0.020 4.548 4.527 0.001 0.000 0.292 358 F C 2.059 177.867 175.800 0.013 0.000 1.081 358 F CA 0.586 58.642 58.000 0.093 0.000 1.355 358 F CB -0.292 38.772 39.000 0.107 0.000 1.069 358 F HN -0.013 nan 8.300 nan 0.000 0.506 359 N N -0.098 118.738 118.700 0.227 0.000 2.272 359 N HA -0.208 4.533 4.740 0.002 0.000 0.185 359 N C 2.103 177.654 175.510 0.069 0.000 1.014 359 N CA 0.674 53.792 53.050 0.113 0.000 0.870 359 N CB -0.042 38.501 38.487 0.093 0.000 0.975 359 N HN 0.221 nan 8.380 nan 0.000 0.433 360 R N 0.919 121.466 120.500 0.078 0.000 2.128 360 R HA 0.010 4.351 4.340 0.002 0.000 0.211 360 R C 2.168 178.479 176.300 0.019 0.000 1.067 360 R CA 0.218 56.347 56.100 0.049 0.000 1.010 360 R CB -0.209 30.129 30.300 0.064 0.000 0.922 360 R HN 0.097 nan 8.270 nan 0.000 0.457 361 L N 2.065 123.289 121.223 0.001 0.000 2.046 361 L HA -0.161 4.180 4.340 0.002 0.000 0.208 361 L C 2.255 179.040 176.870 -0.142 0.000 1.077 361 L CA 1.917 56.668 54.840 -0.148 0.000 0.747 361 L CB -0.281 41.500 42.059 -0.464 0.000 0.896 361 L HN 0.160 nan 8.230 nan 0.000 0.432 362 R N -0.512 119.939 120.500 -0.082 0.000 2.236 362 R HA 0.052 4.393 4.340 0.002 0.000 0.208 362 R C 1.172 177.432 176.300 -0.068 0.000 1.036 362 R CA 0.447 56.494 56.100 -0.089 0.000 1.001 362 R CB -0.711 29.549 30.300 -0.065 0.000 0.896 362 R HN 0.464 nan 8.270 nan 0.000 0.464 366 I N -0.269 120.268 120.570 -0.055 0.000 3.818 366 I HA 0.101 4.272 4.170 0.002 0.000 0.242 366 I C 1.576 177.695 176.117 0.003 0.000 1.111 366 I CA 0.161 61.447 61.300 -0.024 0.000 1.576 366 I CB -0.059 37.904 38.000 -0.061 0.000 1.572 366 I HN -0.011 nan 8.210 nan 0.000 0.450 367 D N 2.225 122.619 120.400 -0.010 0.000 2.088 367 D HA -0.143 4.498 4.640 0.002 0.000 0.191 367 D C 1.190 177.493 176.300 0.004 0.000 0.992 367 D CA 1.357 55.356 54.000 -0.001 0.000 0.831 367 D CB -0.378 40.419 40.800 -0.006 0.000 0.973 367 D HN 0.211 nan 8.370 nan 0.000 0.447 368 K N 1.587 121.985 120.400 -0.003 0.000 2.745 368 K HA 0.045 4.366 4.320 0.002 0.000 0.223 368 K C 1.299 177.896 176.600 -0.005 0.000 1.057 368 K CA -0.071 56.215 56.287 -0.001 0.000 1.217 368 K CB 0.261 32.758 32.500 -0.004 0.000 0.993 368 K HN 0.375 nan 8.250 nan 0.000 0.478 369 E N 1.243 121.450 120.200 0.012 0.000 2.097 369 E HA -0.173 4.178 4.350 0.002 0.000 0.196 369 E C 0.846 177.445 176.600 -0.000 0.000 1.000 369 E CA 1.474 57.892 56.400 0.030 0.000 0.804 369 E CB 0.189 29.944 29.700 0.092 0.000 0.740 369 E HN 0.177 nan 8.360 nan 0.000 0.454 370 S N 0.129 115.834 115.700 0.009 0.000 2.547 370 S HA -0.103 4.368 4.470 0.002 0.000 0.235 370 S C 1.313 175.920 174.600 0.011 0.000 0.980 370 S CA 0.747 58.952 58.200 0.008 0.000 0.941 370 S CB -0.007 63.202 63.200 0.014 0.000 0.763 370 S HN 0.303 nan 8.310 nan 0.000 0.532 371 E N 0.436 120.640 120.200 0.008 0.000 2.558 371 E HA 0.245 4.596 4.350 0.002 0.000 0.205 371 E C -0.519 176.096 176.600 0.024 0.000 1.006 371 E CA -0.199 56.212 56.400 0.019 0.000 0.961 371 E CB 0.222 29.932 29.700 0.016 0.000 1.044 371 E HN 0.386 nan 8.360 nan 0.000 0.465 372 L N 2.289 123.516 121.223 0.006 0.000 2.367 372 L HA 0.201 4.542 4.340 0.002 0.000 0.275 372 L C -0.119 176.858 176.870 0.179 0.000 1.129 372 L CA 0.430 55.265 54.840 -0.009 0.000 0.839 372 L CB 0.568 42.494 42.059 -0.223 0.000 1.133 372 L HN -0.078 nan 8.230 nan 0.000 0.453 373 K N 4.094 124.661 120.400 0.278 0.000 2.507 373 K HA 0.155 4.476 4.320 0.002 0.000 0.252 373 K C 0.281 177.247 176.600 0.610 0.000 0.943 373 K CA -0.659 55.864 56.287 0.393 0.000 0.808 373 K CB 2.092 34.735 32.500 0.238 0.000 1.142 373 K HN 0.316 nan 8.250 nan 0.000 0.426 374 F N 3.196 123.438 119.950 0.487 0.000 2.091 374 F HA -0.204 4.324 4.527 0.002 0.000 0.299 374 F C 1.101 177.116 175.800 0.358 0.000 1.103 374 F CA 1.825 60.012 58.000 0.311 0.000 1.228 374 F CB 0.271 39.229 39.000 -0.069 0.000 0.984 374 F HN 0.575 nan 8.300 nan 0.000 0.477 375 D N -0.093 120.483 120.400 0.294 0.000 2.332 375 D HA -0.070 4.571 4.640 0.002 0.000 0.244 375 D C 1.420 177.799 176.300 0.132 0.000 1.136 375 D CA 0.678 54.778 54.000 0.167 0.000 0.884 375 D CB 0.064 40.996 40.800 0.220 0.000 0.906 375 D HN 0.557 nan 8.370 nan 0.000 0.520 376 E N -0.487 119.808 120.200 0.158 0.000 2.441 376 E HA 0.005 4.356 4.350 0.002 0.000 0.212 376 E C 1.559 178.222 176.600 0.106 0.000 0.840 376 E CA 0.123 56.596 56.400 0.122 0.000 1.143 376 E CB 0.283 30.057 29.700 0.124 0.000 1.153 376 E HN -0.102 nan 8.360 nan 0.000 0.539 377 V N 0.277 120.285 119.914 0.156 0.000 2.535 377 V HA 0.079 4.200 4.120 0.002 0.000 0.246 377 V C 0.474 176.520 176.094 -0.080 0.000 1.045 377 V CA 1.054 63.394 62.300 0.067 0.000 1.058 377 V CB -0.272 31.649 31.823 0.163 0.000 0.689 377 V HN 0.206 nan 8.190 nan 0.000 0.461 378 F N 2.572 122.471 119.950 -0.086 0.000 2.753 378 F HA 0.442 4.970 4.527 0.002 0.000 0.314 378 F C 0.737 176.461 175.800 -0.126 0.000 1.215 378 F CA -0.472 57.432 58.000 -0.160 0.000 1.243 378 F CB -0.040 38.669 39.000 -0.484 0.000 1.400 378 F HN 0.155 nan 8.300 nan 0.000 0.548 379 R N -0.896 119.626 120.500 0.037 0.000 2.707 379 R HA 0.354 4.695 4.340 0.002 0.000 0.272 379 R C -0.630 175.659 176.300 -0.019 0.000 1.011 379 R CA -0.992 55.122 56.100 0.024 0.000 0.893 379 R CB 1.095 31.420 30.300 0.042 0.000 1.233 379 R HN -0.026 nan 8.270 nan 0.000 0.464 380 E N 1.074 121.262 120.200 -0.020 0.000 3.048 380 E HA -0.161 4.190 4.350 0.002 0.000 0.280 380 E C -0.745 175.827 176.600 -0.046 0.000 0.905 380 E CA 1.169 57.545 56.400 -0.040 0.000 0.977 380 E CB 0.557 30.240 29.700 -0.029 0.000 0.954 380 E HN 0.575 nan 8.360 nan 0.000 0.500 381 S N 3.272 118.935 115.700 -0.062 0.000 2.204 381 S HA 0.050 4.521 4.470 0.002 0.000 0.147 381 S C -0.955 173.601 174.600 -0.072 0.000 1.711 381 S CA -0.921 57.246 58.200 -0.054 0.000 1.274 381 S CB 0.052 63.223 63.200 -0.047 0.000 1.257 381 S HN 0.386 nan 8.310 nan 0.000 0.404 382 D N 2.538 122.895 120.400 -0.071 0.000 2.357 382 D HA 0.127 4.768 4.640 0.002 0.000 0.265 382 D C 0.576 176.807 176.300 -0.115 0.000 1.334 382 D CA 0.002 53.949 54.000 -0.089 0.000 0.984 382 D CB 0.743 41.503 40.800 -0.067 0.000 1.077 382 D HN 0.342 nan 8.370 nan 0.000 0.514 383 T N 0.733 115.176 114.554 -0.185 0.000 3.098 383 T HA 0.100 4.451 4.350 0.002 0.000 0.256 383 T C 0.647 175.161 174.700 -0.310 0.000 0.921 383 T CA 0.157 62.105 62.100 -0.254 0.000 0.916 383 T CB 0.632 69.294 68.868 -0.344 0.000 1.246 383 T HN 0.389 nan 8.240 nan 0.000 0.511 384 V N 0.000 119.709 119.914 -0.341 0.000 2.409 384 V HA 0.000 4.121 4.120 0.002 0.000 0.244 384 V CA 0.000 62.136 62.300 -0.274 0.000 1.235 384 V CB 0.000 31.627 31.823 -0.327 0.000 1.184 384 V HN 0.000 nan 8.190 nan 0.000 0.556