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 3hj4_1_A 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 T 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 0.000 176.107 176.094 0.022 0.000 1.182 3 V CA 0.000 62.308 62.300 0.013 0.000 1.235 3 V CB 0.000 31.834 31.823 0.018 0.000 1.184 4 A N 0.418 123.252 122.820 0.023 0.000 1.877 4 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 4 A C 1.952 179.562 177.584 0.043 0.000 1.186 4 A CA 2.532 54.595 52.037 0.043 0.000 0.620 4 A CB -0.518 18.498 19.000 0.027 0.000 0.822 4 A HN 0.575 nan 8.150 nan 0.000 0.443 5 K N -0.742 119.640 120.400 -0.031 0.000 2.026 5 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 5 K C 2.380 178.931 176.600 -0.082 0.000 1.048 5 K CA 1.405 57.610 56.287 -0.138 0.000 0.929 5 K CB -0.224 32.147 32.500 -0.215 0.000 0.713 5 K HN 0.346 nan 8.250 nan 0.000 0.439 6 R N 0.551 121.027 120.500 -0.040 0.000 2.096 6 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 6 R C 1.670 177.980 176.300 0.016 0.000 1.127 6 R CA 1.445 57.532 56.100 -0.022 0.000 0.968 6 R CB -0.024 30.269 30.300 -0.012 0.000 0.861 6 R HN 0.254 nan 8.270 nan 0.000 0.440 7 E N -0.278 119.951 120.200 0.050 0.000 2.158 7 E HA -0.135 4.213 4.350 -0.002 0.000 0.191 7 E C 1.610 178.277 176.600 0.112 0.000 0.982 7 E CA 0.553 56.991 56.400 0.064 0.000 0.823 7 E CB -0.414 29.328 29.700 0.071 0.000 0.766 7 E HN 0.284 nan 8.360 nan 0.000 0.468 8 F N 1.393 121.357 119.950 0.024 0.000 2.134 8 F HA -0.150 4.376 4.527 -0.003 0.000 0.299 8 F C 2.102 177.962 175.800 0.099 0.000 1.097 8 F CA 1.217 59.285 58.000 0.113 0.000 1.264 8 F CB -0.115 38.941 39.000 0.094 0.000 1.001 8 F HN -0.093 nan 8.300 nan 0.000 0.479 9 I N -0.031 120.601 120.570 0.103 0.000 2.252 9 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 9 I C 2.640 178.733 176.117 -0.040 0.000 1.102 9 I CA 1.373 62.685 61.300 0.020 0.000 1.385 9 I CB -0.520 37.483 38.000 0.006 0.000 1.064 9 I HN 0.101 nan 8.210 nan 0.000 0.414 10 R N 1.263 121.739 120.500 -0.041 0.000 2.081 10 R HA -0.072 4.266 4.340 -0.002 0.000 0.235 10 R C 1.454 177.673 176.300 -0.136 0.000 1.131 10 R CA 1.239 57.303 56.100 -0.060 0.000 0.960 10 R CB -0.451 29.826 30.300 -0.039 0.000 0.856 10 R HN 0.371 nan 8.270 nan 0.000 0.436 15 H N -1.056 117.878 119.070 -0.227 0.000 2.357 15 H HA -0.149 4.406 4.556 -0.003 0.000 0.301 15 H C 1.908 177.179 175.328 -0.095 0.000 1.082 15 H CA 2.538 58.492 56.048 -0.156 0.000 1.342 15 H CB -0.201 29.438 29.762 -0.205 0.000 1.389 15 H HN 0.587 nan 8.280 nan 0.000 0.511 16 Y N 1.971 122.252 120.300 -0.031 0.000 2.128 16 Y HA -0.197 4.351 4.550 -0.002 0.000 0.284 16 Y C 2.535 178.265 175.900 -0.283 0.000 1.154 16 Y CA 1.641 59.564 58.100 -0.295 0.000 1.149 16 Y CB -0.260 38.158 38.460 -0.069 0.000 0.976 16 Y HN 0.011 nan 8.280 nan 0.000 0.505 17 R N 0.435 120.699 120.500 -0.394 0.000 2.096 17 R HA -0.077 4.262 4.340 -0.002 0.000 0.235 17 R C 2.425 178.497 176.300 -0.379 0.000 1.127 17 R CA 1.148 56.982 56.100 -0.444 0.000 0.968 17 R CB -1.341 28.844 30.300 -0.192 0.000 0.861 17 R HN 0.504 nan 8.270 nan 0.000 0.440 18 A N 0.907 123.539 122.820 -0.314 0.000 2.066 18 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 18 A C 2.230 179.636 177.584 -0.297 0.000 1.157 18 A CA 1.610 53.485 52.037 -0.270 0.000 0.670 18 A CB -0.330 18.517 19.000 -0.254 0.000 0.804 18 A HN 0.423 nan 8.150 nan 0.000 0.453 19 S N -0.862 114.597 115.700 -0.402 0.000 2.470 19 S HA 0.181 4.650 4.470 -0.002 0.000 0.225 19 S C 0.684 175.085 174.600 -0.331 0.000 1.006 19 S CA -0.163 57.821 58.200 -0.359 0.000 0.934 19 S CB -0.487 62.365 63.200 -0.579 0.000 0.778 19 S HN 0.377 nan 8.310 nan 0.000 0.517 20 L N 2.811 123.787 121.223 -0.413 0.000 2.380 20 L HA 0.359 4.697 4.340 -0.002 0.000 0.273 20 L C -2.225 174.484 176.870 -0.268 0.000 1.138 20 L CA -2.147 52.480 54.840 -0.354 0.000 0.832 20 L CB 0.590 42.395 42.059 -0.423 0.000 1.124 20 L HN 0.143 nan 8.230 nan 0.000 0.454 21 P HA 0.106 nan 4.420 nan 0.000 0.269 21 P C -2.357 174.854 177.300 -0.148 0.000 1.215 21 P CA -0.832 62.085 63.100 -0.306 0.000 0.780 21 P CB -0.245 31.141 31.700 -0.524 0.000 0.898 22 P HA 0.127 nan 4.420 nan 0.000 0.273 22 P C -1.931 175.378 177.300 0.016 0.000 1.250 22 P CA -1.265 61.815 63.100 -0.033 0.000 0.793 22 P CB -0.654 31.037 31.700 -0.014 0.000 1.011 23 P HA -0.190 nan 4.420 nan 0.000 0.216 23 P C 1.033 178.358 177.300 0.043 0.000 1.167 23 P CA 1.744 64.858 63.100 0.023 0.000 0.914 23 P CB -0.153 31.554 31.700 0.012 0.000 0.793 24 E N -2.402 117.824 120.200 0.042 0.000 2.485 24 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 24 E C 1.519 178.156 176.600 0.060 0.000 1.098 24 E CA 0.054 56.477 56.400 0.038 0.000 0.878 24 E CB -0.513 29.201 29.700 0.023 0.000 0.939 24 E HN 0.424 nan 8.360 nan 0.000 0.503 25 H N 1.047 120.112 119.070 -0.009 0.000 2.422 25 H HA -0.126 4.428 4.556 -0.002 0.000 0.298 25 H C 2.243 177.573 175.328 0.003 0.000 1.098 25 H CA 2.019 58.062 56.048 -0.008 0.000 1.315 25 H CB 0.104 29.864 29.762 -0.002 0.000 1.382 25 H HN 0.139 nan 8.280 nan 0.000 0.523 26 S N -1.000 114.705 115.700 0.009 0.000 2.399 26 S HA -0.128 4.341 4.470 -0.002 0.000 0.231 26 S C 2.237 176.805 174.600 -0.053 0.000 1.022 26 S CA 1.215 59.392 58.200 -0.039 0.000 0.983 26 S CB -0.798 62.404 63.200 0.004 0.000 0.803 26 S HN 0.219 nan 8.310 nan 0.000 0.480 27 V N 1.627 121.520 119.914 -0.036 0.000 2.379 27 V HA -0.096 4.022 4.120 -0.002 0.000 0.245 27 V C 2.677 178.763 176.094 -0.013 0.000 1.044 27 V CA 1.448 63.747 62.300 -0.001 0.000 1.036 27 V CB -0.776 31.048 31.823 0.001 0.000 0.664 27 V HN 0.453 nan 8.190 nan 0.000 0.453 28 V N 0.061 119.918 119.914 -0.094 0.000 2.287 28 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 28 V C 2.321 178.292 176.094 -0.204 0.000 1.053 28 V CA 1.872 64.086 62.300 -0.143 0.000 1.027 28 V CB -0.552 31.170 31.823 -0.170 0.000 0.646 28 V HN 0.388 nan 8.190 nan 0.000 0.447 29 I N -0.178 120.205 120.570 -0.312 0.000 2.315 29 I HA -0.188 3.980 4.170 -0.002 0.000 0.248 29 I C 2.395 178.448 176.117 -0.106 0.000 1.117 29 I CA 1.906 63.041 61.300 -0.276 0.000 1.404 29 I CB -1.482 36.323 38.000 -0.326 0.000 1.071 29 I HN 0.466 nan 8.210 nan 0.000 0.419 30 H N 1.946 120.936 119.070 -0.132 0.000 2.319 30 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 30 H C 2.016 177.301 175.328 -0.071 0.000 1.092 30 H CA 1.980 57.980 56.048 -0.081 0.000 1.302 30 H CB 0.180 29.905 29.762 -0.062 0.000 1.373 30 H HN 0.281 nan 8.280 nan 0.000 0.497 31 E N -0.061 120.063 120.200 -0.128 0.000 2.152 31 E HA -0.113 4.235 4.350 -0.002 0.000 0.192 31 E C 2.316 178.831 176.600 -0.142 0.000 0.983 31 E CA 0.764 57.067 56.400 -0.162 0.000 0.818 31 E CB -0.231 29.431 29.700 -0.063 0.000 0.758 31 E HN 0.415 nan 8.360 nan 0.000 0.467 32 L N 1.796 122.946 121.223 -0.121 0.000 2.017 32 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 32 L C 2.476 179.299 176.870 -0.079 0.000 1.073 32 L CA 1.830 56.618 54.840 -0.087 0.000 0.745 32 L CB -0.638 41.356 42.059 -0.107 0.000 0.894 32 L HN 0.003 nan 8.230 nan 0.000 0.432 33 Q N 0.206 119.938 119.800 -0.114 0.000 2.061 33 Q HA -0.279 4.059 4.340 -0.002 0.000 0.204 33 Q C 2.278 178.203 176.000 -0.124 0.000 0.984 33 Q CA 2.197 57.938 55.803 -0.104 0.000 0.846 33 Q CB -0.126 28.544 28.738 -0.114 0.000 0.902 33 Q HN 0.596 nan 8.270 nan 0.000 0.421 34 K N -0.063 120.214 120.400 -0.205 0.000 2.057 34 K HA -0.160 4.158 4.320 -0.002 0.000 0.207 34 K C 2.344 178.880 176.600 -0.107 0.000 1.049 34 K CA 1.406 57.582 56.287 -0.185 0.000 0.931 34 K CB -0.193 32.155 32.500 -0.254 0.000 0.714 34 K HN 0.113 nan 8.250 nan 0.000 0.440 35 R N 0.790 121.235 120.500 -0.092 0.000 2.081 35 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 35 R C 1.966 178.242 176.300 -0.040 0.000 1.131 35 R CA 1.278 57.339 56.100 -0.066 0.000 0.960 35 R CB -0.126 30.141 30.300 -0.056 0.000 0.856 35 R HN -0.023 nan 8.270 nan 0.000 0.436 36 V N 1.218 121.142 119.914 0.017 0.000 2.427 36 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 36 V C 2.214 178.370 176.094 0.103 0.000 1.051 36 V CA 1.322 63.689 62.300 0.112 0.000 1.048 36 V CB -0.500 31.449 31.823 0.210 0.000 0.666 36 V HN 0.333 nan 8.190 nan 0.000 0.456 37 L N 0.541 121.780 121.223 0.026 0.000 2.046 37 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 37 L C 2.127 179.000 176.870 0.006 0.000 1.077 37 L CA 1.993 56.840 54.840 0.013 0.000 0.747 37 L CB -0.945 41.087 42.059 -0.046 0.000 0.896 37 L HN 0.306 nan 8.230 nan 0.000 0.432 38 D N -0.174 120.207 120.400 -0.031 0.000 2.116 38 D HA -0.242 4.396 4.640 -0.002 0.000 0.193 38 D C 2.281 178.539 176.300 -0.070 0.000 0.998 38 D CA 2.146 56.115 54.000 -0.051 0.000 0.836 38 D CB -0.187 40.570 40.800 -0.071 0.000 0.951 38 D HN 0.457 nan 8.370 nan 0.000 0.449 39 I N 1.309 121.813 120.570 -0.109 0.000 2.127 39 I HA -0.138 4.030 4.170 -0.002 0.000 0.241 39 I C 1.872 177.930 176.117 -0.098 0.000 1.075 39 I CA 0.914 62.072 61.300 -0.235 0.000 1.334 39 I CB -0.855 36.840 38.000 -0.507 0.000 1.040 39 I HN -0.057 nan 8.210 nan 0.000 0.405 43 A N 0.347 123.178 122.820 0.017 0.000 2.085 43 A HA 0.582 4.900 4.320 -0.002 0.000 0.208 43 A C 0.591 178.190 177.584 0.024 0.000 1.191 43 A CA 0.989 53.045 52.037 0.031 0.000 0.799 43 A CB 0.501 19.573 19.000 0.120 0.000 0.877 43 A HN 0.171 nan 8.150 nan 0.000 0.473 44 V N -2.628 117.313 119.914 0.046 0.000 3.159 44 V HA 0.603 4.721 4.120 -0.002 0.000 0.308 44 V C -1.411 174.719 176.094 0.059 0.000 1.190 44 V CA -1.416 60.899 62.300 0.024 0.000 1.037 44 V CB 1.380 33.230 31.823 0.046 0.000 1.060 44 V HN 0.220 nan 8.190 nan 0.000 0.437 45 N N 1.428 120.167 118.700 0.066 0.000 2.518 45 N HA 0.433 5.172 4.740 -0.002 0.000 0.283 45 N C -0.563 175.035 175.510 0.147 0.000 1.119 45 N CA -0.484 52.621 53.050 0.092 0.000 0.983 45 N CB 0.573 39.109 38.487 0.081 0.000 1.139 45 N HN 0.835 nan 8.380 nan 0.000 0.465 46 K N -0.275 120.195 120.400 0.118 0.000 3.311 46 K HA -0.251 4.068 4.320 -0.002 0.000 0.270 46 K C -0.625 176.067 176.600 0.153 0.000 0.927 46 K CA 0.144 56.506 56.287 0.125 0.000 0.706 46 K CB -1.405 31.169 32.500 0.123 0.000 1.418 46 K HN 0.694 nan 8.250 nan 0.000 0.459 47 A N 1.692 124.596 122.820 0.140 0.000 2.565 47 A HA 0.023 4.342 4.320 -0.002 0.000 0.237 47 A C 0.162 177.836 177.584 0.150 0.000 1.053 47 A CA 0.439 52.564 52.037 0.146 0.000 0.755 47 A CB 0.161 19.232 19.000 0.117 0.000 0.980 47 A HN 0.473 nan 8.150 nan 0.000 0.506 48 H N 1.425 120.513 119.070 0.028 0.000 2.759 48 H HA 0.573 5.127 4.556 -0.002 0.000 0.354 48 H C -2.017 173.300 175.328 -0.019 0.000 1.074 48 H CA -0.434 55.613 56.048 -0.001 0.000 1.226 48 H CB 1.823 31.568 29.762 -0.028 0.000 1.648 48 H HN 0.406 nan 8.280 nan 0.000 0.529 49 V N 5.436 125.161 119.914 -0.315 0.000 2.531 49 V HA 0.259 4.378 4.120 -0.002 0.000 0.301 49 V C -0.410 175.588 176.094 -0.161 0.000 1.034 49 V CA -0.642 61.580 62.300 -0.129 0.000 0.865 49 V CB 1.873 33.659 31.823 -0.062 0.000 0.995 49 V HN 0.712 nan 8.190 nan 0.000 0.424 50 E N 3.937 124.144 120.200 0.013 0.000 2.224 50 E HA 0.444 4.792 4.350 -0.002 0.000 0.265 50 E C -1.339 175.339 176.600 0.130 0.000 0.878 50 E CA -0.893 55.553 56.400 0.077 0.000 0.759 50 E CB 2.583 32.376 29.700 0.155 0.000 1.164 50 E HN 0.333 nan 8.360 nan 0.000 0.414 51 L N 3.639 124.919 121.223 0.096 0.000 2.452 51 L HA 0.335 4.673 4.340 -0.002 0.000 0.267 51 L C -0.017 176.996 176.870 0.237 0.000 1.188 51 L CA 0.380 55.275 54.840 0.091 0.000 0.821 51 L CB -0.288 41.793 42.059 0.036 0.000 1.102 51 L HN 0.450 nan 8.230 nan 0.000 0.470 52 F N -1.061 118.900 119.950 0.018 0.000 2.869 52 F HA 0.919 5.445 4.527 -0.003 0.000 0.325 52 F C 0.397 176.223 175.800 0.043 0.000 1.184 52 F CA -0.489 57.523 58.000 0.021 0.000 0.951 52 F CB 0.773 39.763 39.000 -0.016 0.000 1.421 52 F HN 0.815 nan 8.300 nan 0.000 0.501 53 G N 0.751 109.659 108.800 0.180 0.000 2.568 53 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.222 53 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.222 53 G C 0.405 175.360 174.900 0.092 0.000 1.321 53 G CA -0.100 45.042 45.100 0.070 0.000 0.893 53 G HN 1.225 nan 8.290 nan 0.000 0.569 54 S N -0.174 115.545 115.700 0.031 0.000 2.374 54 S HA -0.163 4.306 4.470 -0.002 0.000 0.227 54 S C 1.744 176.303 174.600 -0.068 0.000 1.037 54 S CA 2.002 60.193 58.200 -0.016 0.000 1.024 54 S CB -0.429 62.688 63.200 -0.139 0.000 0.861 54 S HN 0.623 nan 8.310 nan 0.000 0.456 55 H N -0.000 119.120 119.070 0.084 0.000 2.521 55 H HA 0.126 4.681 4.556 -0.002 0.000 0.286 55 H C 2.001 177.374 175.328 0.075 0.000 1.034 55 H CA 0.902 57.010 56.048 0.099 0.000 1.278 55 H CB -0.063 29.753 29.762 0.090 0.000 1.386 55 H HN 0.274 nan 8.280 nan 0.000 0.567 56 V N 0.495 120.501 119.914 0.154 0.000 2.575 56 V HA -0.131 3.988 4.120 -0.002 0.000 0.242 56 V C 2.557 178.690 176.094 0.065 0.000 1.045 56 V CA 1.352 63.721 62.300 0.116 0.000 1.065 56 V CB -0.144 31.761 31.823 0.137 0.000 0.717 56 V HN 0.464 nan 8.190 nan 0.000 0.467 57 S N 0.745 116.483 115.700 0.063 0.000 2.399 57 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 57 S C 1.863 176.321 174.600 -0.237 0.000 1.022 57 S CA 1.444 59.629 58.200 -0.025 0.000 0.983 57 S CB -0.201 63.079 63.200 0.132 0.000 0.803 57 S HN 1.275 nan 8.310 nan 0.000 0.480 58 G N 0.125 108.846 108.800 -0.133 0.000 2.176 58 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.253 58 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.253 58 G C -0.077 174.721 174.900 -0.169 0.000 0.979 58 G CA 0.106 45.117 45.100 -0.149 0.000 0.641 58 G HN 0.532 nan 8.290 nan 0.000 0.530 59 F N 2.030 122.025 119.950 0.075 0.000 2.661 59 F HA 0.510 5.035 4.527 -0.003 0.000 0.356 59 F C 1.477 177.294 175.800 0.027 0.000 1.244 59 F CA -0.593 57.453 58.000 0.076 0.000 1.290 59 F CB -0.626 38.419 39.000 0.076 0.000 1.677 59 F HN 0.524 nan 8.300 nan 0.000 0.649 60 C N -1.147 118.220 119.300 0.112 0.000 3.090 60 C HA 0.921 5.380 4.460 -0.002 0.000 0.305 60 C C 0.175 175.131 174.990 -0.057 0.000 1.292 60 C CA -0.743 58.247 59.018 -0.047 0.000 1.482 60 C CB 1.284 28.870 27.740 -0.256 0.000 1.897 60 C HN 0.603 nan 8.230 nan 0.000 0.469 61 T N -2.443 112.058 114.554 -0.088 0.000 2.937 61 T HA 0.680 5.029 4.350 -0.002 0.000 0.283 61 T C -2.122 172.447 174.700 -0.218 0.000 1.012 61 T CA -1.444 60.574 62.100 -0.136 0.000 0.997 61 T CB 1.240 70.088 68.868 -0.033 0.000 1.136 61 T HN 0.459 nan 8.240 nan 0.000 0.551 62 P HA -0.046 nan 4.420 nan 0.000 0.221 62 P C 0.793 177.977 177.300 -0.194 0.000 1.145 62 P CA 1.062 63.902 63.100 -0.434 0.000 0.795 62 P CB -0.078 31.256 31.700 -0.609 0.000 0.775 63 H N -2.615 116.532 119.070 0.129 0.000 2.542 63 H HA 0.308 4.863 4.556 -0.002 0.000 0.283 63 H C 0.449 175.876 175.328 0.164 0.000 1.059 63 H CA -0.131 56.005 56.048 0.146 0.000 1.162 63 H CB -0.045 29.764 29.762 0.079 0.000 1.539 63 H HN 0.040 nan 8.280 nan 0.000 0.543 64 S N 1.753 117.577 115.700 0.207 0.000 2.573 64 S HA -0.024 4.445 4.470 -0.002 0.000 0.277 64 S C 0.348 175.077 174.600 0.215 0.000 1.346 64 S CA -0.339 57.913 58.200 0.086 0.000 1.034 64 S CB 0.695 63.767 63.200 -0.213 0.000 0.879 64 S HN 0.254 nan 8.310 nan 0.000 0.528 65 D N 1.533 122.007 120.400 0.124 0.000 2.443 65 D HA 0.348 4.986 4.640 -0.002 0.000 0.239 65 D C -0.025 176.352 176.300 0.128 0.000 1.136 65 D CA 0.321 54.403 54.000 0.136 0.000 0.879 65 D CB 0.449 41.310 40.800 0.103 0.000 1.195 65 D HN 0.559 nan 8.370 nan 0.000 0.443 66 A N 2.683 125.544 122.820 0.068 0.000 2.271 66 A HA 0.328 4.646 4.320 -0.002 0.000 0.317 66 A C -0.354 177.098 177.584 -0.219 0.000 1.245 66 A CA -0.802 51.229 52.037 -0.009 0.000 0.857 66 A CB 0.657 19.628 19.000 -0.049 0.000 1.175 66 A HN 0.351 nan 8.150 nan 0.000 0.512 67 D N 1.843 121.996 120.400 -0.410 0.000 2.175 67 D HA 0.553 5.191 4.640 -0.002 0.000 0.248 67 D C -0.514 175.347 176.300 -0.732 0.000 1.047 67 D CA 0.400 53.929 54.000 -0.784 0.000 0.883 67 D CB 1.789 41.617 40.800 -1.620 0.000 1.180 67 D HN 0.425 nan 8.370 nan 0.000 0.438 68 I N 0.714 121.043 120.570 -0.400 0.000 2.533 68 I HA 0.111 4.280 4.170 -0.002 0.000 0.290 68 I C -0.211 175.989 176.117 0.138 0.000 1.056 68 I CA -0.658 60.595 61.300 -0.078 0.000 1.057 68 I CB 2.210 40.166 38.000 -0.074 0.000 1.240 68 I HN 0.110 nan 8.210 nan 0.000 0.423 69 S N 6.424 122.266 115.700 0.236 0.000 2.433 69 S HA 0.570 5.039 4.470 -0.002 0.000 0.310 69 S C -0.945 173.638 174.600 -0.028 0.000 1.097 69 S CA -0.519 57.746 58.200 0.108 0.000 1.103 69 S CB 0.759 63.989 63.200 0.049 0.000 0.992 69 S HN 0.444 nan 8.310 nan 0.000 0.469 70 L N 6.575 127.729 121.223 -0.115 0.000 2.272 70 L HA 0.690 5.029 4.340 -0.002 0.000 0.289 70 L C 0.243 176.972 176.870 -0.235 0.000 1.032 70 L CA 0.320 55.083 54.840 -0.128 0.000 0.810 70 L CB 1.259 43.211 42.059 -0.177 0.000 1.205 70 L HN 0.857 nan 8.230 nan 0.000 0.422 71 T N 1.533 115.951 114.554 -0.227 0.000 2.883 71 T HA 0.833 5.182 4.350 -0.002 0.000 0.284 71 T C -0.733 173.906 174.700 -0.101 0.000 1.041 71 T CA -0.457 61.336 62.100 -0.513 0.000 1.007 71 T CB 1.727 70.142 68.868 -0.755 0.000 1.220 71 T HN 0.628 nan 8.240 nan 0.000 0.552 72 Y N -2.512 117.790 120.300 0.004 0.000 2.779 72 Y HA 0.618 5.167 4.550 -0.002 0.000 0.340 72 Y C -0.363 175.616 175.900 0.131 0.000 1.252 72 Y CA -1.765 56.382 58.100 0.078 0.000 1.072 72 Y CB 0.846 39.348 38.460 0.071 0.000 1.343 72 Y HN 0.838 nan 8.280 nan 0.000 0.450 73 R N 2.265 122.986 120.500 0.369 0.000 2.486 73 R HA 0.007 4.346 4.340 -0.002 0.000 0.303 73 R C -0.289 176.213 176.300 0.336 0.000 0.958 73 R CA 1.280 57.541 56.100 0.269 0.000 1.077 73 R CB -0.291 30.133 30.300 0.206 0.000 0.921 73 R HN 0.924 nan 8.270 nan 0.000 0.406 74 N N 2.106 120.935 118.700 0.214 0.000 2.782 74 N HA -0.289 4.450 4.740 -0.002 0.000 0.251 74 N C -0.397 175.220 175.510 0.179 0.000 1.101 74 N CA 1.212 54.379 53.050 0.196 0.000 0.764 74 N CB -1.511 37.108 38.487 0.219 0.000 1.122 74 N HN 0.508 nan 8.380 nan 0.000 0.561 75 F N 1.773 121.640 119.950 -0.138 0.000 2.602 75 F HA 0.255 4.780 4.527 -0.002 0.000 0.367 75 F C 0.720 176.437 175.800 -0.139 0.000 1.126 75 F CA 0.149 57.897 58.000 -0.421 0.000 1.321 75 F CB 0.673 39.128 39.000 -0.907 0.000 1.094 75 F HN 0.000 nan 8.300 nan 0.000 0.594 76 S N 6.927 121.923 115.700 -1.174 0.000 2.571 76 S HA 0.467 4.936 4.470 -0.002 0.000 0.284 76 S C -1.899 171.907 174.600 -1.322 0.000 1.128 76 S CA -1.460 56.167 58.200 -0.955 0.000 0.970 76 S CB 1.752 64.812 63.200 -0.233 0.000 1.039 76 S HN 0.512 nan 8.310 nan 0.000 0.485 77 P HA 0.034 nan 4.420 nan 0.000 0.226 77 P C 0.498 177.448 177.300 -0.584 0.000 1.153 77 P CA 0.753 63.429 63.100 -0.707 0.000 0.777 77 P CB -0.087 31.238 31.700 -0.625 0.000 0.794 78 W N -0.439 120.768 121.300 -0.155 0.000 2.770 78 W HA 0.195 4.854 4.660 -0.002 0.000 0.256 78 W C 1.997 178.605 176.519 0.149 0.000 1.291 78 W CA -0.020 57.331 57.345 0.010 0.000 1.396 78 W CB -0.565 28.925 29.460 0.051 0.000 1.114 78 W HN -0.167 nan 8.180 nan 0.000 0.637 79 L N 0.031 121.333 121.223 0.131 0.000 2.529 79 L HA 0.110 4.449 4.340 -0.002 0.000 0.223 79 L C 0.585 177.409 176.870 -0.077 0.000 1.113 79 L CA 0.111 54.932 54.840 -0.032 0.000 0.861 79 L CB -0.491 41.434 42.059 -0.223 0.000 1.012 79 L HN -0.222 nan 8.230 nan 0.000 0.461 80 Q N 0.710 120.515 119.800 0.007 0.000 2.364 80 Q HA 0.479 4.818 4.340 -0.002 0.000 0.267 80 Q C 0.615 176.673 176.000 0.096 0.000 0.999 80 Q CA 1.068 56.882 55.803 0.018 0.000 0.886 80 Q CB 0.699 29.457 28.738 0.034 0.000 1.243 80 Q HN 0.289 nan 8.270 nan 0.000 0.415 84 R N 0.932 121.346 120.500 -0.144 0.000 2.120 84 R HA 0.000 4.339 4.340 -0.002 0.000 0.234 84 R C 2.104 178.317 176.300 -0.145 0.000 1.123 84 R CA 1.433 57.465 56.100 -0.114 0.000 0.975 84 R CB -0.263 29.990 30.300 -0.079 0.000 0.866 84 R HN 0.174 nan 8.270 nan 0.000 0.446 85 V N 1.262 121.032 119.914 -0.241 0.000 2.535 85 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 85 V C 1.579 177.606 176.094 -0.112 0.000 1.045 85 V CA 1.494 63.661 62.300 -0.221 0.000 1.058 85 V CB -0.339 31.271 31.823 -0.354 0.000 0.689 85 V HN 0.133 nan 8.190 nan 0.000 0.461 86 D N 0.330 120.668 120.400 -0.104 0.000 2.123 86 D HA -0.179 4.459 4.640 -0.002 0.000 0.196 86 D C 2.169 178.460 176.300 -0.015 0.000 0.992 86 D CA 1.321 55.299 54.000 -0.037 0.000 0.833 86 D CB -0.118 40.663 40.800 -0.031 0.000 0.954 86 D HN 0.545 nan 8.370 nan 0.000 0.455 87 E N 0.101 120.283 120.200 -0.031 0.000 2.058 87 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 87 E C 2.047 178.634 176.600 -0.021 0.000 0.997 87 E CA 0.941 57.333 56.400 -0.014 0.000 0.801 87 E CB -0.010 29.677 29.700 -0.022 0.000 0.746 87 E HN 0.092 nan 8.360 nan 0.000 0.450 88 Q N 0.815 120.586 119.800 -0.047 0.000 2.079 88 Q HA -0.113 4.225 4.340 -0.002 0.000 0.200 88 Q C 1.699 177.654 176.000 -0.075 0.000 0.974 88 Q CA 1.293 57.055 55.803 -0.069 0.000 0.840 88 Q CB 0.008 28.692 28.738 -0.090 0.000 0.898 88 Q HN 0.155 nan 8.270 nan 0.000 0.430 89 N N 0.278 118.957 118.700 -0.034 0.000 2.223 89 N HA -0.119 4.620 4.740 -0.002 0.000 0.185 89 N C 1.207 176.734 175.510 0.029 0.000 1.016 89 N CA 1.010 54.062 53.050 0.003 0.000 0.863 89 N CB -0.355 38.182 38.487 0.083 0.000 0.983 89 N HN 0.357 nan 8.380 nan 0.000 0.429 90 N N 1.096 119.828 118.700 0.053 0.000 2.188 90 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 90 N C 1.400 176.918 175.510 0.014 0.000 1.018 90 N CA 0.825 53.945 53.050 0.116 0.000 0.858 90 N CB 0.041 38.625 38.487 0.162 0.000 0.989 90 N HN 0.376 nan 8.380 nan 0.000 0.426 91 K N 0.872 121.256 120.400 -0.027 0.000 2.057 91 K HA -0.044 4.274 4.320 -0.002 0.000 0.207 91 K C 1.099 177.641 176.600 -0.095 0.000 1.049 91 K CA 0.763 57.008 56.287 -0.069 0.000 0.931 91 K CB 0.038 32.502 32.500 -0.061 0.000 0.714 91 K HN 0.182 nan 8.250 nan 0.000 0.440 95 R N 0.506 120.914 120.500 -0.153 0.000 2.075 95 R HA 0.103 4.442 4.340 -0.002 0.000 0.232 95 R C 2.140 178.409 176.300 -0.052 0.000 1.126 95 R CA 1.630 57.676 56.100 -0.089 0.000 0.963 95 R CB -0.376 29.887 30.300 -0.061 0.000 0.858 95 R HN 0.348 nan 8.270 nan 0.000 0.435 96 F N 0.517 120.394 119.950 -0.121 0.000 2.126 96 F HA -0.108 4.417 4.527 -0.002 0.000 0.299 96 F C 2.005 177.757 175.800 -0.080 0.000 1.096 96 F CA 2.049 60.003 58.000 -0.077 0.000 1.255 96 F CB -0.649 38.333 39.000 -0.029 0.000 0.997 96 F HN 0.133 nan 8.300 nan 0.000 0.479 97 G N -0.011 108.835 108.800 0.077 0.000 2.418 97 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 97 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 97 G C 1.695 176.523 174.900 -0.121 0.000 1.158 97 G CA 0.867 45.974 45.100 0.012 0.000 0.771 97 G HN 0.340 nan 8.290 nan 0.000 0.545 98 K N 0.197 120.521 120.400 -0.127 0.000 2.057 98 K HA -0.064 4.254 4.320 -0.002 0.000 0.207 98 K C 2.449 178.943 176.600 -0.176 0.000 1.049 98 K CA 1.257 57.468 56.287 -0.126 0.000 0.931 98 K CB -0.037 32.400 32.500 -0.105 0.000 0.714 98 K HN 0.187 nan 8.250 nan 0.000 0.440 99 E N 0.546 120.604 120.200 -0.237 0.000 2.107 99 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 99 E C 2.073 178.449 176.600 -0.374 0.000 0.982 99 E CA 0.960 57.194 56.400 -0.278 0.000 0.809 99 E CB -0.207 29.321 29.700 -0.287 0.000 0.756 99 E HN 0.296 nan 8.360 nan 0.000 0.459 100 A N 1.346 123.850 122.820 -0.526 0.000 1.883 100 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 100 A C 2.545 179.888 177.584 -0.401 0.000 1.186 100 A CA 2.029 53.706 52.037 -0.600 0.000 0.624 100 A CB -0.683 17.873 19.000 -0.740 0.000 0.822 100 A HN 0.196 nan 8.150 nan 0.000 0.444 101 S N -0.093 115.446 115.700 -0.269 0.000 2.359 101 S HA 0.092 4.561 4.470 -0.002 0.000 0.224 101 S C 1.493 175.999 174.600 -0.158 0.000 1.035 101 S CA 0.697 58.794 58.200 -0.172 0.000 1.018 101 S CB -0.706 62.428 63.200 -0.109 0.000 0.876 101 S HN 0.900 nan 8.310 nan 0.000 0.448 107 D N 0.028 120.479 120.400 0.085 0.000 2.708 107 D HA -0.140 4.498 4.640 -0.002 0.000 0.236 107 D C -0.302 176.082 176.300 0.140 0.000 1.146 107 D CA 0.712 54.773 54.000 0.103 0.000 0.662 107 D CB -1.434 39.435 40.800 0.116 0.000 1.059 107 D HN 0.114 nan 8.370 nan 0.000 0.428 108 V N 1.157 121.145 119.914 0.124 0.000 2.485 108 V HA 0.054 4.172 4.120 -0.002 0.000 0.287 108 V C 1.033 177.219 176.094 0.153 0.000 1.022 108 V CA 0.389 62.785 62.300 0.160 0.000 1.067 108 V CB 0.866 32.734 31.823 0.077 0.000 0.967 108 V HN 0.067 nan 8.190 nan 0.000 0.479 109 R N 4.405 125.018 120.500 0.188 0.000 2.451 109 R HA 0.315 4.654 4.340 -0.002 0.000 0.307 109 R C -1.149 175.281 176.300 0.217 0.000 0.965 109 R CA -0.735 55.464 56.100 0.164 0.000 0.865 109 R CB 1.771 32.144 30.300 0.122 0.000 1.174 109 R HN 0.711 nan 8.270 nan 0.000 0.455 110 Y N 3.947 124.300 120.300 0.087 0.000 2.335 110 Y HA 0.460 5.009 4.550 -0.002 0.000 0.339 110 Y C -0.398 175.538 175.900 0.059 0.000 0.987 110 Y CA -0.988 57.163 58.100 0.084 0.000 1.140 110 Y CB 0.814 39.322 38.460 0.081 0.000 1.173 110 Y HN 0.531 nan 8.280 nan 0.000 0.486 111 I N 8.030 128.392 120.570 -0.347 0.000 2.310 111 I HA 0.316 4.485 4.170 -0.002 0.000 0.287 111 I C -0.000 175.729 176.117 -0.646 0.000 1.073 111 I CA -0.709 60.348 61.300 -0.405 0.000 1.216 111 I CB 0.569 38.477 38.000 -0.154 0.000 1.415 111 I HN 0.554 nan 8.210 nan 0.000 0.480 112 R N 5.799 125.752 120.500 -0.913 0.000 2.446 112 R HA 0.499 4.838 4.340 -0.002 0.000 0.314 112 R C -0.555 175.610 176.300 -0.225 0.000 1.003 112 R CA 0.294 56.042 56.100 -0.586 0.000 1.018 112 R CB 0.364 30.463 30.300 -0.334 0.000 0.945 112 R HN 0.773 nan 8.270 nan 0.000 0.419 113 A N 3.889 126.640 122.820 -0.115 0.000 2.588 113 A HA 0.381 4.699 4.320 -0.002 0.000 0.290 113 A C 0.153 177.733 177.584 -0.007 0.000 1.136 113 A CA -0.902 51.104 52.037 -0.051 0.000 0.681 113 A CB 1.298 20.268 19.000 -0.050 0.000 1.282 113 A HN 0.702 nan 8.150 nan 0.000 0.421 114 R N -0.220 120.281 120.500 0.001 0.000 2.127 114 R HA -0.100 4.239 4.340 -0.002 0.000 0.238 114 R C 0.540 176.853 176.300 0.021 0.000 1.134 114 R CA 1.697 57.805 56.100 0.013 0.000 0.975 114 R CB -0.571 29.738 30.300 0.014 0.000 0.865 114 R HN 0.685 nan 8.270 nan 0.000 0.447 115 I N 2.742 123.322 120.570 0.017 0.000 2.388 115 I HA 0.267 4.435 4.170 -0.002 0.000 0.281 115 I C -2.425 173.707 176.117 0.025 0.000 1.046 115 I CA -2.494 58.822 61.300 0.027 0.000 1.187 115 I CB 1.627 39.640 38.000 0.022 0.000 1.351 115 I HN -0.160 nan 8.210 nan 0.000 0.472 116 P HA 0.213 nan 4.420 nan 0.000 0.275 116 P C -0.781 176.561 177.300 0.070 0.000 1.227 116 P CA -0.085 63.056 63.100 0.068 0.000 0.781 116 P CB 1.703 33.517 31.700 0.191 0.000 0.906 117 V N 0.758 120.707 119.914 0.060 0.000 2.962 117 V HA 0.682 4.801 4.120 -0.002 0.000 0.313 117 V C -0.973 175.205 176.094 0.139 0.000 1.099 117 V CA -0.948 61.391 62.300 0.065 0.000 0.971 117 V CB 2.241 34.082 31.823 0.031 0.000 1.028 117 V HN 0.245 nan 8.190 nan 0.000 0.430 118 V N 3.991 123.990 119.914 0.140 0.000 2.487 118 V HA 0.542 4.661 4.120 -0.002 0.000 0.298 118 V C -0.246 175.949 176.094 0.168 0.000 1.028 118 V CA -0.323 62.129 62.300 0.254 0.000 0.860 118 V CB 1.464 33.544 31.823 0.428 0.000 0.991 118 V HN 1.064 nan 8.190 nan 0.000 0.427 119 Q N 4.397 124.283 119.800 0.142 0.000 2.306 119 Q HA 0.853 5.192 4.340 -0.002 0.000 0.265 119 Q C -1.123 174.926 176.000 0.082 0.000 1.022 119 Q CA -0.515 55.263 55.803 -0.042 0.000 0.853 119 Q CB 2.812 31.569 28.738 0.031 0.000 1.327 119 Q HN 0.747 nan 8.270 nan 0.000 0.449 120 F N -2.950 116.910 119.950 -0.149 0.000 2.773 120 F HA 0.540 5.066 4.527 -0.002 0.000 0.314 120 F C -1.122 174.605 175.800 -0.123 0.000 1.160 120 F CA -1.109 56.847 58.000 -0.074 0.000 0.920 120 F CB 1.210 40.198 39.000 -0.019 0.000 1.323 120 F HN 0.194 nan 8.300 nan 0.000 0.457 121 T N 1.250 115.958 114.554 0.256 0.000 2.749 121 T HA 0.235 4.583 4.350 -0.002 0.000 0.287 121 T C -0.975 173.914 174.700 0.315 0.000 0.970 121 T CA -0.192 62.019 62.100 0.186 0.000 0.980 121 T CB 0.777 69.738 68.868 0.156 0.000 0.924 121 T HN 0.734 nan 8.240 nan 0.000 0.456 122 D N 2.315 122.875 120.400 0.267 0.000 2.487 122 D HA 0.105 4.743 4.640 -0.002 0.000 0.243 122 D C 1.511 177.888 176.300 0.128 0.000 1.154 122 D CA 0.308 54.461 54.000 0.255 0.000 0.876 122 D CB 0.628 41.531 40.800 0.171 0.000 1.161 122 D HN 0.613 nan 8.370 nan 0.000 0.478 123 G N 2.426 111.268 108.800 0.069 0.000 2.498 123 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.219 123 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.219 123 G C 1.250 176.162 174.900 0.020 0.000 1.119 123 G CA 0.721 45.834 45.100 0.022 0.000 0.766 123 G HN 0.450 nan 8.290 nan 0.000 0.552 124 V N 0.537 120.467 119.914 0.027 0.000 2.490 124 V HA -0.010 4.108 4.120 -0.002 0.000 0.238 124 V C 2.987 179.103 176.094 0.037 0.000 1.056 124 V CA 2.091 64.403 62.300 0.020 0.000 1.075 124 V CB -0.187 31.640 31.823 0.005 0.000 0.746 124 V HN 0.507 nan 8.190 nan 0.000 0.479 125 T N -2.519 112.065 114.554 0.049 0.000 3.057 125 T HA 0.254 4.603 4.350 -0.002 0.000 0.254 125 T C 1.658 176.418 174.700 0.100 0.000 1.094 125 T CA 1.107 63.249 62.100 0.070 0.000 1.088 125 T CB 0.591 69.492 68.868 0.055 0.000 0.934 125 T HN 1.024 nan 8.240 nan 0.000 0.497 126 G N 1.602 110.457 108.800 0.091 0.000 2.189 126 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.267 126 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.267 126 G C 0.124 175.094 174.900 0.118 0.000 0.975 126 G CA 0.216 45.374 45.100 0.097 0.000 0.644 126 G HN 0.679 nan 8.290 nan 0.000 0.537 127 I N 1.140 121.782 120.570 0.121 0.000 2.683 127 I HA 0.139 4.307 4.170 -0.002 0.000 0.286 127 I C 1.083 177.244 176.117 0.073 0.000 1.175 127 I CA -0.384 60.990 61.300 0.124 0.000 1.429 127 I CB 0.445 38.496 38.000 0.084 0.000 1.371 127 I HN 0.312 nan 8.210 nan 0.000 0.569 128 H N 6.040 125.112 119.070 0.002 0.000 2.767 128 H HA 0.273 4.827 4.556 -0.002 0.000 0.316 128 H C -1.008 174.217 175.328 -0.172 0.000 1.059 128 H CA -0.204 55.800 56.048 -0.073 0.000 1.461 128 H CB 0.551 30.288 29.762 -0.043 0.000 1.475 128 H HN 0.591 nan 8.280 nan 0.000 0.531 129 C N 5.427 124.190 119.300 -0.895 0.000 2.379 129 C HA 0.306 4.764 4.460 -0.002 0.000 0.323 129 C C -0.381 174.076 174.990 -0.889 0.000 1.262 129 C CA -0.827 57.681 59.018 -0.851 0.000 1.581 129 C CB 0.873 27.896 27.740 -1.196 0.000 2.221 129 C HN 0.817 nan 8.230 nan 0.000 0.497 130 D N 2.178 122.289 120.400 -0.482 0.000 2.440 130 D HA 0.454 5.093 4.640 -0.002 0.000 0.239 130 D C -1.161 175.009 176.300 -0.217 0.000 1.084 130 D CA 0.069 53.901 54.000 -0.278 0.000 0.843 130 D CB 1.923 42.650 40.800 -0.121 0.000 1.097 130 D HN 0.312 nan 8.370 nan 0.000 0.531 131 V N 2.827 122.649 119.914 -0.154 0.000 2.398 131 V HA 0.477 4.596 4.120 -0.002 0.000 0.286 131 V C 0.323 176.353 176.094 -0.106 0.000 1.026 131 V CA -0.478 61.736 62.300 -0.142 0.000 0.868 131 V CB 1.457 33.152 31.823 -0.214 0.000 0.982 131 V HN 0.634 nan 8.190 nan 0.000 0.443 132 S N 4.350 120.009 115.700 -0.068 0.000 2.627 132 S HA 0.734 5.203 4.470 -0.002 0.000 0.283 132 S C -0.829 173.738 174.600 -0.056 0.000 1.127 132 S CA -0.871 57.310 58.200 -0.032 0.000 0.863 132 S CB 1.697 64.915 63.200 0.029 0.000 1.121 132 S HN 0.431 nan 8.310 nan 0.000 0.479 133 I N 1.972 122.526 120.570 -0.028 0.000 2.396 133 I HA 0.454 4.623 4.170 -0.002 0.000 0.289 133 I C 1.183 177.238 176.117 -0.104 0.000 1.056 133 I CA 0.558 61.829 61.300 -0.048 0.000 1.365 133 I CB 0.399 38.459 38.000 0.102 0.000 1.407 133 I HN 1.190 nan 8.210 nan 0.000 0.509 134 G N 4.818 113.417 108.800 -0.336 0.000 2.333 134 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.296 134 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.296 134 G C 0.231 175.033 174.900 -0.162 0.000 1.059 134 G CA -0.272 44.576 45.100 -0.421 0.000 1.050 134 G HN 0.731 nan 8.290 nan 0.000 0.508 135 N N 0.587 119.161 118.700 -0.211 0.000 3.050 135 N HA 0.163 4.902 4.740 -0.002 0.000 0.289 135 N C 1.825 177.064 175.510 -0.451 0.000 1.209 135 N CA -0.642 52.212 53.050 -0.327 0.000 1.154 135 N CB -0.066 38.196 38.487 -0.375 0.000 1.444 135 N HN 0.285 nan 8.380 nan 0.000 0.529 136 I N 0.307 120.707 120.570 -0.283 0.000 2.226 136 I HA -0.122 4.046 4.170 -0.002 0.000 0.245 136 I C 2.316 178.267 176.117 -0.276 0.000 1.100 136 I CA 0.889 62.048 61.300 -0.234 0.000 1.374 136 I CB -1.503 36.414 38.000 -0.139 0.000 1.057 136 I HN 0.366 nan 8.210 nan 0.000 0.413 137 G N 0.721 109.344 108.800 -0.296 0.000 2.422 137 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 137 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 137 G C 1.765 176.428 174.900 -0.394 0.000 1.146 137 G CA 0.867 45.790 45.100 -0.295 0.000 0.769 137 G HN 0.481 nan 8.290 nan 0.000 0.547 138 G N 0.463 108.893 108.800 -0.616 0.000 2.421 138 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.216 138 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.216 138 G C 1.782 176.320 174.900 -0.603 0.000 1.171 138 G CA 1.216 45.801 45.100 -0.859 0.000 0.775 138 G HN 0.313 nan 8.290 nan 0.000 0.543 139 V N 0.907 120.467 119.914 -0.590 0.000 2.295 139 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 139 V C 2.843 178.890 176.094 -0.078 0.000 1.049 139 V CA 2.056 64.243 62.300 -0.189 0.000 1.024 139 V CB -0.331 31.412 31.823 -0.134 0.000 0.648 139 V HN 0.305 nan 8.190 nan 0.000 0.447 140 E N 0.157 120.292 120.200 -0.110 0.000 2.106 140 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 140 E C 2.144 178.753 176.600 0.015 0.000 0.984 140 E CA 0.928 57.307 56.400 -0.035 0.000 0.806 140 E CB -0.726 28.952 29.700 -0.037 0.000 0.750 140 E HN 0.595 nan 8.360 nan 0.000 0.458 141 N N 1.064 119.740 118.700 -0.040 0.000 2.069 141 N HA -0.120 4.619 4.740 -0.002 0.000 0.191 141 N C 1.699 177.313 175.510 0.174 0.000 1.031 141 N CA 1.377 54.453 53.050 0.043 0.000 0.852 141 N CB 0.049 38.384 38.487 -0.253 0.000 1.018 141 N HN -0.049 nan 8.380 nan 0.000 0.423 142 S N 0.750 116.521 115.700 0.118 0.000 2.383 142 S HA -0.014 4.454 4.470 -0.002 0.000 0.227 142 S C 1.814 176.494 174.600 0.133 0.000 1.026 142 S CA 0.802 59.106 58.200 0.173 0.000 0.981 142 S CB -0.017 63.303 63.200 0.200 0.000 0.818 142 S HN 0.423 nan 8.310 nan 0.000 0.472 143 K N 0.810 121.268 120.400 0.096 0.000 2.097 143 K HA 0.034 4.353 4.320 -0.002 0.000 0.206 143 K C 1.897 178.524 176.600 0.045 0.000 1.049 143 K CA 1.030 57.355 56.287 0.064 0.000 0.933 143 K CB -0.284 32.245 32.500 0.048 0.000 0.717 143 K HN 0.342 nan 8.250 nan 0.000 0.442 144 I N 1.103 121.708 120.570 0.058 0.000 2.202 144 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 144 I C 2.131 178.238 176.117 -0.016 0.000 1.091 144 I CA 1.152 62.434 61.300 -0.029 0.000 1.368 144 I CB -0.203 37.764 38.000 -0.055 0.000 1.058 144 I HN 0.107 nan 8.210 nan 0.000 0.410 145 L N -0.295 121.003 121.223 0.125 0.000 2.083 145 L HA -0.279 4.059 4.340 -0.002 0.000 0.209 145 L C 2.835 179.746 176.870 0.068 0.000 1.083 145 L CA 1.018 55.975 54.840 0.196 0.000 0.752 145 L CB -0.723 41.572 42.059 0.394 0.000 0.899 145 L HN 0.478 nan 8.230 nan 0.000 0.433 146 C N 0.307 119.613 119.300 0.009 0.000 2.413 146 C HA -0.198 4.261 4.460 -0.002 0.000 0.276 146 C C 3.144 178.111 174.990 -0.040 0.000 1.236 146 C CA 0.954 59.936 59.018 -0.060 0.000 1.735 146 C CB -0.717 27.015 27.740 -0.013 0.000 2.031 146 C HN 0.582 nan 8.230 nan 0.000 0.474 147 A N 0.090 122.902 122.820 -0.013 0.000 1.933 147 A HA -0.082 4.236 4.320 -0.002 0.000 0.218 147 A C 2.070 179.645 177.584 -0.015 0.000 1.175 147 A CA 1.938 53.974 52.037 -0.002 0.000 0.628 147 A CB -0.666 18.332 19.000 -0.003 0.000 0.814 147 A HN 0.679 nan 8.150 nan 0.000 0.444 148 I N -1.146 119.397 120.570 -0.046 0.000 2.142 148 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 148 I C 2.714 178.706 176.117 -0.207 0.000 1.078 148 I CA 1.801 63.024 61.300 -0.130 0.000 1.343 148 I CB -0.345 37.605 38.000 -0.084 0.000 1.046 148 I HN 0.356 nan 8.210 nan 0.000 0.405 149 R N 0.850 121.302 120.500 -0.080 0.000 2.117 149 R HA -0.241 4.098 4.340 -0.002 0.000 0.243 149 R C 2.236 178.608 176.300 0.120 0.000 1.143 149 R CA 1.692 57.785 56.100 -0.012 0.000 0.968 149 R CB -0.151 29.942 30.300 -0.346 0.000 0.863 149 R HN 0.444 nan 8.270 nan 0.000 0.444 150 Q N -0.423 119.420 119.800 0.071 0.000 2.364 150 Q HA -0.084 4.255 4.340 -0.002 0.000 0.207 150 Q C 1.963 178.095 176.000 0.219 0.000 0.970 150 Q CA 1.018 56.903 55.803 0.135 0.000 0.888 150 Q CB 0.247 29.034 28.738 0.081 0.000 0.951 150 Q HN 0.221 nan 8.270 nan 0.000 0.469 151 V N 0.075 120.131 119.914 0.237 0.000 2.380 151 V HA -0.196 3.922 4.120 -0.002 0.000 0.251 151 V C 0.917 177.366 176.094 0.590 0.000 1.063 151 V CA 1.583 64.107 62.300 0.374 0.000 1.055 151 V CB -0.209 31.842 31.823 0.380 0.000 0.657 151 V HN 0.401 nan 8.190 nan 0.000 0.455 152 F N -0.901 119.366 119.950 0.528 0.000 3.596 152 F HA 0.275 4.800 4.527 -0.002 0.000 0.407 152 F C -2.596 173.478 175.800 0.457 0.000 1.168 152 F CA -1.429 56.849 58.000 0.465 0.000 1.405 152 F CB 1.455 40.700 39.000 0.409 0.000 2.272 152 F HN 0.056 nan 8.300 nan 0.000 0.758 153 P HA -0.155 nan 4.420 nan 0.000 0.216 153 P C 0.911 178.410 177.300 0.331 0.000 1.153 153 P CA 1.516 64.866 63.100 0.418 0.000 0.858 153 P CB 0.288 32.176 31.700 0.314 0.000 0.789 154 D N -2.111 118.486 120.400 0.328 0.000 2.224 154 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 154 D C 1.635 177.781 176.300 -0.255 0.000 0.965 154 D CA 0.654 54.735 54.000 0.135 0.000 0.852 154 D CB -0.664 40.303 40.800 0.278 0.000 0.947 154 D HN 0.121 nan 8.370 nan 0.000 0.494 155 F N 0.980 120.475 119.950 -0.758 0.000 2.039 155 F HA -0.208 4.318 4.527 -0.001 0.000 0.294 155 F C 2.009 177.556 175.800 -0.421 0.000 1.130 155 F CA 1.335 58.834 58.000 -0.835 0.000 1.189 155 F CB -0.843 37.354 39.000 -1.338 0.000 0.983 155 F HN -0.125 nan 8.300 nan 0.000 0.471 156 Y N 0.679 120.761 120.300 -0.362 0.000 2.224 156 Y HA -0.042 4.507 4.550 -0.002 0.000 0.289 156 Y C 2.810 178.737 175.900 0.046 0.000 1.146 156 Y CA 1.322 59.297 58.100 -0.209 0.000 1.182 156 Y CB -1.398 37.163 38.460 0.168 0.000 0.983 156 Y HN 0.193 nan 8.280 nan 0.000 0.524 157 G N -0.325 108.632 108.800 0.263 0.000 2.421 157 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 157 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 157 G C 1.931 176.763 174.900 -0.113 0.000 1.171 157 G CA 1.137 46.414 45.100 0.294 0.000 0.775 157 G HN 0.482 nan 8.290 nan 0.000 0.543 158 A N -0.136 122.260 122.820 -0.707 0.000 1.898 158 A HA -0.001 4.318 4.320 -0.002 0.000 0.216 158 A C 2.219 179.660 177.584 -0.239 0.000 1.181 158 A CA 1.729 53.241 52.037 -0.876 0.000 0.620 158 A CB -0.704 17.762 19.000 -0.891 0.000 0.819 158 A HN 0.482 nan 8.150 nan 0.000 0.442 159 Y N 0.694 120.756 120.300 -0.396 0.000 2.114 159 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 159 Y C 2.021 177.749 175.900 -0.286 0.000 1.143 159 Y CA 1.784 59.675 58.100 -0.349 0.000 1.135 159 Y CB -0.165 37.964 38.460 -0.552 0.000 0.980 159 Y HN 0.231 nan 8.280 nan 0.000 0.499 160 I N 0.123 120.495 120.570 -0.331 0.000 2.252 160 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 160 I C 2.413 178.379 176.117 -0.251 0.000 1.102 160 I CA 1.977 62.984 61.300 -0.489 0.000 1.385 160 I CB -1.697 35.858 38.000 -0.741 0.000 1.064 160 I HN 0.404 nan 8.210 nan 0.000 0.414 161 H N 1.465 120.485 119.070 -0.084 0.000 2.319 161 H HA -0.159 4.395 4.556 -0.002 0.000 0.297 161 H C 2.178 177.534 175.328 0.047 0.000 1.097 161 H CA 1.950 58.037 56.048 0.065 0.000 1.285 161 H CB -0.251 29.666 29.762 0.258 0.000 1.368 161 H HN 0.231 nan 8.280 nan 0.000 0.495 162 L N -0.728 120.425 121.223 -0.118 0.000 2.109 162 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 162 L C 2.625 179.497 176.870 0.004 0.000 1.086 162 L CA 0.742 55.549 54.840 -0.055 0.000 0.760 162 L CB -0.287 41.839 42.059 0.111 0.000 0.910 162 L HN 0.197 nan 8.230 nan 0.000 0.437 163 V N 0.220 119.985 119.914 -0.248 0.000 2.287 163 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 163 V C 2.471 178.559 176.094 -0.010 0.000 1.053 163 V CA 1.932 64.065 62.300 -0.278 0.000 1.027 163 V CB -0.504 30.822 31.823 -0.828 0.000 0.646 163 V HN 0.424 nan 8.190 nan 0.000 0.447 164 K N -0.052 120.275 120.400 -0.123 0.000 2.103 164 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 164 K C 2.306 178.885 176.600 -0.035 0.000 1.052 164 K CA 1.265 57.508 56.287 -0.074 0.000 0.945 164 K CB -0.412 32.035 32.500 -0.090 0.000 0.722 164 K HN 0.469 nan 8.250 nan 0.000 0.443 165 A N 0.923 123.702 122.820 -0.068 0.000 1.877 165 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 165 A C 1.969 179.678 177.584 0.209 0.000 1.186 165 A CA 1.503 53.547 52.037 0.011 0.000 0.620 165 A CB -0.966 17.919 19.000 -0.192 0.000 0.822 165 A HN 0.630 nan 8.150 nan 0.000 0.443 166 W N 0.765 122.152 121.300 0.144 0.000 2.354 166 W HA -0.055 4.604 4.660 -0.002 0.000 0.315 166 W C 2.143 178.595 176.519 -0.111 0.000 1.206 166 W CA 2.116 59.415 57.345 -0.078 0.000 1.290 166 W CB -0.741 28.538 29.460 -0.301 0.000 1.152 166 W HN 0.234 nan 8.180 nan 0.000 0.489 167 G N 0.709 109.321 108.800 -0.313 0.000 2.440 167 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 167 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 167 G C 1.538 176.178 174.900 -0.434 0.000 1.154 167 G CA 1.355 46.074 45.100 -0.634 0.000 0.767 167 G HN 0.345 nan 8.290 nan 0.000 0.552 168 K N 0.459 120.728 120.400 -0.219 0.000 2.062 168 K HA 0.136 4.454 4.320 -0.002 0.000 0.205 168 K C 2.977 179.487 176.600 -0.150 0.000 1.051 168 K CA 0.825 57.027 56.287 -0.141 0.000 0.941 168 K CB -0.203 32.262 32.500 -0.058 0.000 0.719 168 K HN 0.257 nan 8.250 nan 0.000 0.440 169 A N 1.555 124.287 122.820 -0.147 0.000 1.940 169 A HA -0.141 4.177 4.320 -0.002 0.000 0.219 169 A C 1.744 179.212 177.584 -0.192 0.000 1.176 169 A CA 1.366 53.334 52.037 -0.115 0.000 0.631 169 A CB -0.151 18.824 19.000 -0.040 0.000 0.814 169 A HN 0.107 nan 8.150 nan 0.000 0.446 170 R N -0.604 119.669 120.500 -0.378 0.000 2.388 170 R HA 0.179 4.517 4.340 -0.002 0.000 0.247 170 R C -0.280 175.904 176.300 -0.193 0.000 0.931 170 R CA 0.385 56.264 56.100 -0.369 0.000 1.082 170 R CB -0.632 29.252 30.300 -0.694 0.000 1.135 170 R HN 0.713 nan 8.270 nan 0.000 0.525 171 E N -0.409 119.681 120.200 -0.184 0.000 2.883 171 E HA -0.186 4.162 4.350 -0.002 0.000 0.271 171 E C 0.716 177.266 176.600 -0.083 0.000 1.049 171 E CA 0.554 56.884 56.400 -0.116 0.000 0.817 171 E CB -1.499 28.123 29.700 -0.130 0.000 1.407 171 E HN 0.040 nan 8.360 nan 0.000 0.434 172 V N -0.077 119.698 119.914 -0.232 0.000 2.548 172 V HA -0.103 4.015 4.120 -0.002 0.000 0.249 172 V C 1.246 177.297 176.094 -0.072 0.000 1.055 172 V CA 1.470 63.643 62.300 -0.213 0.000 1.065 172 V CB -0.053 31.454 31.823 -0.527 0.000 0.681 172 V HN 0.247 nan 8.190 nan 0.000 0.462 173 I N 1.224 121.724 120.570 -0.116 0.000 2.347 173 I HA 0.563 4.731 4.170 -0.002 0.000 0.283 173 I C -0.051 176.027 176.117 -0.065 0.000 1.058 173 I CA -0.024 61.254 61.300 -0.037 0.000 1.202 173 I CB 0.842 38.816 38.000 -0.043 0.000 1.386 173 I HN 0.143 nan 8.210 nan 0.000 0.475 174 A N 7.529 130.314 122.820 -0.058 0.000 3.200 174 A HA 0.446 4.764 4.320 -0.002 0.000 0.274 174 A C -2.290 175.255 177.584 -0.066 0.000 1.220 174 A CA -0.681 51.311 52.037 -0.074 0.000 0.904 174 A CB 0.211 19.146 19.000 -0.108 0.000 1.415 174 A HN 0.369 nan 8.150 nan 0.000 0.630 175 P HA -0.183 nan 4.420 nan 0.000 0.220 175 P C 1.210 178.485 177.300 -0.042 0.000 1.148 175 P CA 1.470 64.554 63.100 -0.028 0.000 0.803 175 P CB 0.320 32.019 31.700 -0.002 0.000 0.782 176 E N 0.435 120.605 120.200 -0.051 0.000 2.268 176 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 176 E C 1.333 177.894 176.600 -0.064 0.000 0.995 176 E CA 0.688 57.056 56.400 -0.053 0.000 0.836 176 E CB -0.090 29.576 29.700 -0.056 0.000 0.763 176 E HN 0.153 nan 8.360 nan 0.000 0.491 177 R N -0.058 120.393 120.500 -0.081 0.000 2.552 177 R HA 0.207 4.545 4.340 -0.002 0.000 0.314 177 R C 0.011 176.247 176.300 -0.107 0.000 1.041 177 R CA 0.404 56.444 56.100 -0.101 0.000 1.076 177 R CB 0.613 30.834 30.300 -0.132 0.000 1.290 177 R HN -0.017 nan 8.270 nan 0.000 0.563 178 S N 0.345 115.992 115.700 -0.088 0.000 3.561 178 S HA -0.172 4.296 4.470 -0.002 0.000 0.318 178 S C 0.709 175.227 174.600 -0.136 0.000 1.181 178 S CA 1.400 59.548 58.200 -0.088 0.000 0.916 178 S CB -1.247 61.909 63.200 -0.073 0.000 0.966 178 S HN 0.769 nan 8.310 nan 0.000 0.550 179 T N -1.642 112.814 114.554 -0.163 0.000 2.898 179 T HA 0.788 5.136 4.350 -0.002 0.000 0.283 179 T C 0.340 174.908 174.700 -0.220 0.000 1.059 179 T CA -0.821 61.111 62.100 -0.281 0.000 0.958 179 T CB 0.255 68.975 68.868 -0.245 0.000 1.594 179 T HN -0.006 nan 8.240 nan 0.000 0.598 180 F N 2.586 122.481 119.950 -0.091 0.000 2.444 180 F HA 0.384 4.909 4.527 -0.002 0.000 0.331 180 F C 1.191 176.955 175.800 -0.059 0.000 1.167 180 F CA -0.894 57.051 58.000 -0.091 0.000 1.262 180 F CB 0.094 39.017 39.000 -0.130 0.000 1.196 180 F HN 0.743 nan 8.300 nan 0.000 0.583 181 N N -1.100 117.721 118.700 0.203 0.000 2.458 181 N HA 0.226 4.965 4.740 -0.002 0.000 0.271 181 N C 0.280 175.843 175.510 0.089 0.000 1.210 181 N CA -0.472 52.650 53.050 0.119 0.000 0.978 181 N CB 0.464 39.021 38.487 0.117 0.000 1.206 181 N HN 0.376 nan 8.380 nan 0.000 0.536 182 S N -0.878 114.864 115.700 0.069 0.000 2.383 182 S HA -0.093 4.375 4.470 -0.002 0.000 0.227 182 S C 1.169 175.784 174.600 0.026 0.000 1.026 182 S CA 0.573 58.792 58.200 0.031 0.000 0.981 182 S CB -0.719 62.505 63.200 0.041 0.000 0.818 182 S HN 0.564 nan 8.310 nan 0.000 0.472 183 F N 2.753 122.694 119.950 -0.015 0.000 2.134 183 F HA -0.132 4.393 4.527 -0.002 0.000 0.299 183 F C 2.303 178.070 175.800 -0.055 0.000 1.097 183 F CA 1.507 59.499 58.000 -0.014 0.000 1.264 183 F CB -0.975 38.027 39.000 0.004 0.000 1.001 183 F HN 0.077 nan 8.300 nan 0.000 0.479 184 T N 0.113 114.578 114.554 -0.149 0.000 2.708 184 T HA -0.146 4.202 4.350 -0.002 0.000 0.266 184 T C 2.149 176.564 174.700 -0.476 0.000 1.037 184 T CA 1.731 63.646 62.100 -0.309 0.000 1.146 184 T CB -0.624 68.171 68.868 -0.122 0.000 0.865 184 T HN 0.146 nan 8.240 nan 0.000 0.435 185 V N 1.470 121.152 119.914 -0.387 0.000 2.548 185 V HA -0.137 3.981 4.120 -0.002 0.000 0.249 185 V C 2.744 178.656 176.094 -0.304 0.000 1.055 185 V CA 1.702 63.789 62.300 -0.355 0.000 1.065 185 V CB -1.069 30.646 31.823 -0.180 0.000 0.681 185 V HN 0.525 nan 8.190 nan 0.000 0.462 186 T N -0.162 114.191 114.554 -0.335 0.000 2.684 186 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 186 T C 1.155 175.645 174.700 -0.350 0.000 1.036 186 T CA 1.570 63.447 62.100 -0.371 0.000 1.148 186 T CB -0.273 68.395 68.868 -0.333 0.000 0.863 186 T HN 0.536 nan 8.240 nan 0.000 0.436 193 L N 0.524 121.701 121.223 -0.076 0.000 2.042 193 L HA -0.240 4.098 4.340 -0.002 0.000 0.210 193 L C 2.545 179.396 176.870 -0.033 0.000 1.076 193 L CA 2.330 57.141 54.840 -0.049 0.000 0.749 193 L CB -0.550 41.502 42.059 -0.012 0.000 0.893 193 L HN 0.490 nan 8.230 nan 0.000 0.432 194 Q N -0.303 119.454 119.800 -0.072 0.000 2.061 194 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 194 Q C 2.179 178.141 176.000 -0.064 0.000 0.984 194 Q CA 1.380 57.125 55.803 -0.097 0.000 0.846 194 Q CB -0.109 28.557 28.738 -0.120 0.000 0.902 194 Q HN 0.457 nan 8.270 nan 0.000 0.421 195 E N 0.594 120.747 120.200 -0.079 0.000 2.153 195 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 195 E C 1.908 178.516 176.600 0.012 0.000 0.988 195 E CA 0.852 57.233 56.400 -0.033 0.000 0.811 195 E CB -0.031 29.639 29.700 -0.050 0.000 0.746 195 E HN 0.419 nan 8.360 nan 0.000 0.466 196 L N -0.377 120.855 121.223 0.015 0.000 2.552 196 L HA 0.067 4.406 4.340 -0.002 0.000 0.227 196 L C 1.401 178.313 176.870 0.070 0.000 1.146 196 L CA 0.492 55.374 54.840 0.071 0.000 0.858 196 L CB -0.211 41.915 42.059 0.111 0.000 0.969 196 L HN 0.209 nan 8.230 nan 0.000 0.451 197 G N 0.258 109.089 108.800 0.053 0.000 2.143 197 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.248 197 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.248 197 G C 0.580 175.579 174.900 0.165 0.000 0.991 197 G CA 0.163 45.313 45.100 0.084 0.000 0.689 197 G HN 0.343 nan 8.290 nan 0.000 0.522 198 L N -1.133 120.174 121.223 0.141 0.000 2.667 198 L HA 0.602 4.941 4.340 -0.002 0.000 0.232 198 L C 0.399 177.432 176.870 0.271 0.000 1.138 198 L CA -0.042 54.922 54.840 0.207 0.000 0.921 198 L CB 0.440 42.570 42.059 0.119 0.000 1.180 198 L HN 0.250 nan 8.230 nan 0.000 0.487 199 L N 0.034 121.235 121.223 -0.036 0.000 2.545 199 L HA 0.559 4.898 4.340 -0.002 0.000 0.258 199 L C -2.664 173.789 176.870 -0.695 0.000 0.942 199 L CA -1.371 53.144 54.840 -0.541 0.000 0.855 199 L CB 2.307 44.231 42.059 -0.225 0.000 1.374 199 L HN -0.280 nan 8.230 nan 0.000 0.411 200 P HA 0.230 nan 4.420 nan 0.000 0.274 200 P C -0.962 175.868 177.300 -0.783 0.000 1.246 200 P CA -0.222 62.450 63.100 -0.712 0.000 0.795 200 P CB 1.077 32.376 31.700 -0.669 0.000 1.006 201 V N 2.310 121.914 119.914 -0.517 0.000 2.461 201 V HA 0.113 4.232 4.120 -0.002 0.000 0.275 201 V C 0.425 176.255 176.094 -0.441 0.000 1.047 201 V CA -0.081 61.966 62.300 -0.421 0.000 0.955 201 V CB -0.382 31.317 31.823 -0.205 0.000 0.988 201 V HN 0.324 nan 8.190 nan 0.000 0.471 202 F N 3.417 123.322 119.950 -0.075 0.000 2.640 202 F HA 0.145 4.670 4.527 -0.002 0.000 0.354 202 F C 1.824 177.631 175.800 0.012 0.000 1.213 202 F CA -0.179 57.789 58.000 -0.052 0.000 1.314 202 F CB -0.106 38.833 39.000 -0.101 0.000 1.679 202 F HN 0.616 nan 8.300 nan 0.000 0.622 203 S N -0.987 114.770 115.700 0.095 0.000 2.562 203 S HA -0.027 4.442 4.470 -0.002 0.000 0.221 203 S C 1.016 175.695 174.600 0.132 0.000 0.975 203 S CA 0.022 58.282 58.200 0.101 0.000 0.918 203 S CB -0.114 63.103 63.200 0.028 0.000 0.772 203 S HN 0.273 nan 8.310 nan 0.000 0.531 204 K N 3.292 123.773 120.400 0.136 0.000 2.877 204 K HA 0.402 4.721 4.320 -0.002 0.000 0.176 204 K C -3.009 173.674 176.600 0.140 0.000 1.075 204 K CA -2.526 53.836 56.287 0.125 0.000 0.939 204 K CB 0.778 33.334 32.500 0.094 0.000 1.237 204 K HN 0.138 nan 8.250 nan 0.000 0.607 205 P HA 0.074 nan 4.420 nan 0.000 0.271 205 P C -0.120 177.263 177.300 0.138 0.000 1.216 205 P CA -0.053 63.144 63.100 0.162 0.000 0.771 205 P CB 1.313 33.142 31.700 0.216 0.000 0.864 206 T N -1.279 113.342 114.554 0.112 0.000 3.200 206 T HA 0.306 4.655 4.350 -0.002 0.000 0.284 206 T C 0.881 175.626 174.700 0.076 0.000 1.009 206 T CA -0.346 61.805 62.100 0.086 0.000 0.907 206 T CB -0.398 68.510 68.868 0.067 0.000 1.120 206 T HN 0.417 nan 8.240 nan 0.000 0.534 207 G N 0.702 109.566 108.800 0.106 0.000 2.614 207 G HA2 0.209 4.168 3.960 -0.002 0.000 0.239 207 G HA3 0.209 4.168 3.960 -0.002 0.000 0.239 207 G C 0.586 175.507 174.900 0.035 0.000 1.240 207 G CA -0.412 44.751 45.100 0.106 0.000 0.842 207 G HN 0.420 nan 8.290 nan 0.000 0.584 208 E N 0.048 120.197 120.200 -0.085 0.000 2.209 208 E HA -0.112 4.237 4.350 -0.002 0.000 0.196 208 E C 0.720 176.887 176.600 -0.721 0.000 0.993 208 E CA 0.965 57.103 56.400 -0.436 0.000 0.819 208 E CB -0.061 29.272 29.700 -0.613 0.000 0.745 208 E HN 0.518 nan 8.360 nan 0.000 0.477 209 F N -1.248 118.829 119.950 0.213 0.000 2.708 209 F HA 0.355 4.880 4.527 -0.002 0.000 0.300 209 F C 1.185 177.225 175.800 0.401 0.000 1.118 209 F CA 0.245 58.406 58.000 0.268 0.000 1.307 209 F CB 1.169 40.340 39.000 0.285 0.000 0.986 209 F HN 0.018 nan 8.300 nan 0.000 0.522 210 G N 0.431 109.437 108.800 0.344 0.000 2.143 210 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.249 210 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.249 210 G C 0.287 175.454 174.900 0.446 0.000 0.981 210 G CA 0.366 45.669 45.100 0.338 0.000 0.665 210 G HN 0.411 nan 8.290 nan 0.000 0.528 211 E N 0.303 120.741 120.200 0.396 0.000 2.314 211 E HA 0.573 4.922 4.350 -0.002 0.000 0.262 211 E C 0.052 176.735 176.600 0.138 0.000 1.093 211 E CA -1.070 55.444 56.400 0.190 0.000 0.908 211 E CB 1.302 31.061 29.700 0.099 0.000 1.091 211 E HN 0.441 nan 8.360 nan 0.000 0.425 212 L N 1.874 123.138 121.223 0.068 0.000 2.367 212 L HA 0.210 4.548 4.340 -0.002 0.000 0.275 212 L C 0.161 177.070 176.870 0.066 0.000 1.129 212 L CA 0.285 55.172 54.840 0.078 0.000 0.839 212 L CB 0.959 43.052 42.059 0.057 0.000 1.133 212 L HN 0.780 nan 8.230 nan 0.000 0.453 213 T N 1.031 115.615 114.554 0.049 0.000 2.952 213 T HA 0.381 4.729 4.350 -0.002 0.000 0.286 213 T C 1.212 175.915 174.700 0.005 0.000 1.024 213 T CA -0.582 61.543 62.100 0.042 0.000 1.029 213 T CB 1.259 70.160 68.868 0.055 0.000 1.094 213 T HN 0.287 nan 8.240 nan 0.000 0.515 214 V N 1.432 121.353 119.914 0.013 0.000 2.407 214 V HA -0.104 4.015 4.120 -0.002 0.000 0.248 214 V C 3.074 179.170 176.094 0.004 0.000 1.055 214 V CA 2.341 64.639 62.300 -0.002 0.000 1.049 214 V CB -1.562 30.271 31.823 0.016 0.000 0.662 214 V HN 1.066 nan 8.190 nan 0.000 0.455 215 A N -0.249 122.585 122.820 0.023 0.000 1.930 215 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 215 A C 2.000 179.610 177.584 0.043 0.000 1.175 215 A CA 1.764 53.821 52.037 0.034 0.000 0.627 215 A CB -0.566 18.457 19.000 0.039 0.000 0.815 215 A HN 0.527 nan 8.150 nan 0.000 0.443 216 D N 0.412 120.838 120.400 0.043 0.000 2.106 216 D HA -0.154 4.485 4.640 -0.002 0.000 0.191 216 D C 2.240 178.595 176.300 0.092 0.000 0.997 216 D CA 1.832 55.872 54.000 0.068 0.000 0.834 216 D CB -0.506 40.335 40.800 0.069 0.000 0.956 216 D HN 0.431 nan 8.370 nan 0.000 0.448 217 A N 1.072 123.896 122.820 0.007 0.000 1.873 217 A HA -0.128 4.190 4.320 -0.002 0.000 0.215 217 A C 1.346 178.997 177.584 0.111 0.000 1.186 217 A CA 0.869 52.909 52.037 0.004 0.000 0.616 217 A CB -0.416 18.383 19.000 -0.335 0.000 0.823 217 A HN 0.200 nan 8.150 nan 0.000 0.442 221 L N 0.012 121.318 121.223 0.138 0.000 2.313 221 L HA 0.010 4.348 4.340 -0.002 0.000 0.214 221 L C 2.220 179.193 176.870 0.172 0.000 1.119 221 L CA 1.168 56.096 54.840 0.147 0.000 0.809 221 L CB -0.171 41.964 42.059 0.127 0.000 0.933 221 L HN 0.418 nan 8.230 nan 0.000 0.449 222 Q N 0.556 120.432 119.800 0.126 0.000 2.077 222 Q HA -0.216 4.122 4.340 -0.002 0.000 0.206 222 Q C 0.998 177.059 176.000 0.102 0.000 0.989 222 Q CA 1.653 57.517 55.803 0.102 0.000 0.853 222 Q CB 0.277 29.060 28.738 0.075 0.000 0.907 222 Q HN 0.365 nan 8.270 nan 0.000 0.418 223 E N -0.339 119.923 120.200 0.104 0.000 2.569 223 E HA 0.060 4.409 4.350 -0.002 0.000 0.205 223 E C -0.700 175.947 176.600 0.078 0.000 1.006 223 E CA -0.306 56.136 56.400 0.070 0.000 0.985 223 E CB -0.029 29.695 29.700 0.041 0.000 1.060 223 E HN 0.225 nan 8.360 nan 0.000 0.460 224 F N 2.856 122.813 119.950 0.012 0.000 2.484 224 F HA 0.138 4.664 4.527 -0.001 0.000 0.360 224 F C 0.162 175.966 175.800 0.008 0.000 1.101 224 F CA -0.297 57.703 58.000 -0.001 0.000 1.251 224 F CB 0.574 39.571 39.000 -0.004 0.000 1.132 224 F HN -0.357 nan 8.300 nan 0.000 0.570 225 K N 7.920 127.698 120.400 -1.036 0.000 2.274 225 K HA 0.379 4.698 4.320 -0.002 0.000 0.262 225 K C -0.589 175.399 176.600 -1.019 0.000 0.961 225 K CA -0.599 55.234 56.287 -0.757 0.000 0.833 225 K CB 1.906 34.165 32.500 -0.400 0.000 1.102 225 K HN 0.703 nan 8.250 nan 0.000 0.436 226 L N 3.291 124.171 121.223 -0.572 0.000 2.472 226 L HA 0.218 4.557 4.340 -0.002 0.000 0.260 226 L C -1.772 174.911 176.870 -0.311 0.000 1.209 226 L CA -1.716 52.848 54.840 -0.459 0.000 0.817 226 L CB -0.056 41.723 42.059 -0.466 0.000 1.106 226 L HN 0.304 nan 8.230 nan 0.000 0.479 227 P HA 0.026 nan 4.420 nan 0.000 0.268 227 P C -2.132 175.197 177.300 0.048 0.000 1.208 227 P CA -0.859 62.211 63.100 -0.050 0.000 0.777 227 P CB -0.017 31.720 31.700 0.062 0.000 0.875 228 P HA -0.123 nan 4.420 nan 0.000 0.218 228 P C 1.517 178.850 177.300 0.055 0.000 1.148 228 P CA 0.907 64.019 63.100 0.019 0.000 0.822 228 P CB -0.201 31.493 31.700 -0.010 0.000 0.784 229 I N -1.748 118.857 120.570 0.058 0.000 2.315 229 I HA -0.301 3.868 4.170 -0.002 0.000 0.251 229 I C 1.771 177.893 176.117 0.008 0.000 1.125 229 I CA 1.514 62.818 61.300 0.006 0.000 1.392 229 I CB -0.229 37.734 38.000 -0.060 0.000 1.065 229 I HN -0.060 nan 8.210 nan 0.000 0.424 230 Y N 0.825 121.100 120.300 -0.043 0.000 2.403 230 Y HA -0.267 4.281 4.550 -0.003 0.000 0.291 230 Y C 2.062 178.012 175.900 0.084 0.000 1.143 230 Y CA 1.082 59.189 58.100 0.011 0.000 1.257 230 Y CB -0.314 38.143 38.460 -0.004 0.000 0.984 230 Y HN 0.265 nan 8.280 nan 0.000 0.550 231 D N -0.906 119.605 120.400 0.185 0.000 2.309 231 D HA -0.124 4.515 4.640 -0.002 0.000 0.212 231 D C 1.849 178.242 176.300 0.155 0.000 0.968 231 D CA 1.419 55.503 54.000 0.140 0.000 0.882 231 D CB -0.257 40.559 40.800 0.026 0.000 0.918 231 D HN 0.357 nan 8.370 nan 0.000 0.503 232 S N -0.697 115.064 115.700 0.103 0.000 2.557 232 S HA 0.087 4.556 4.470 -0.002 0.000 0.223 232 S C 1.118 175.759 174.600 0.068 0.000 0.969 232 S CA -0.286 57.953 58.200 0.064 0.000 0.927 232 S CB 0.194 63.401 63.200 0.011 0.000 0.806 232 S HN -0.037 nan 8.310 nan 0.000 0.489 233 L N 1.232 122.513 121.223 0.097 0.000 2.728 233 L HA 0.403 4.742 4.340 -0.002 0.000 0.238 233 L C 1.599 178.552 176.870 0.138 0.000 1.143 233 L CA 0.352 55.228 54.840 0.060 0.000 0.937 233 L CB -0.769 41.276 42.059 -0.023 0.000 1.225 233 L HN 0.434 nan 8.230 nan 0.000 0.507 234 H N -1.045 118.107 119.070 0.136 0.000 2.535 234 H HA 0.118 4.672 4.556 -0.003 0.000 0.273 234 H C 0.429 175.831 175.328 0.123 0.000 0.983 234 H CA 0.825 56.957 56.048 0.139 0.000 1.238 234 H CB 0.932 30.663 29.762 -0.052 0.000 1.412 234 H HN 0.279 nan 8.280 nan 0.000 0.562 235 D N -0.078 120.430 120.400 0.181 0.000 2.433 235 D HA 0.041 4.679 4.640 -0.002 0.000 0.211 235 D C -0.156 176.196 176.300 0.087 0.000 1.114 235 D CA 0.361 54.431 54.000 0.118 0.000 0.837 235 D CB 0.960 41.810 40.800 0.083 0.000 0.984 235 D HN 0.172 nan 8.370 nan 0.000 0.505 236 D N 0.506 120.958 120.400 0.086 0.000 2.616 236 D HA 0.082 4.721 4.640 -0.002 0.000 0.238 236 D C -0.049 176.283 176.300 0.054 0.000 1.354 236 D CA -0.298 53.736 54.000 0.056 0.000 0.970 236 D CB 1.524 42.347 40.800 0.038 0.000 1.369 236 D HN -0.343 nan 8.370 nan 0.000 0.585 237 D N 2.013 122.446 120.400 0.054 0.000 2.317 237 D HA -0.053 4.586 4.640 -0.002 0.000 0.211 237 D C 1.511 177.832 176.300 0.036 0.000 0.966 237 D CA 0.581 54.614 54.000 0.055 0.000 0.876 237 D CB 0.559 41.397 40.800 0.064 0.000 0.927 237 D HN 0.573 nan 8.370 nan 0.000 0.519 238 E N 0.569 120.783 120.200 0.024 0.000 2.072 238 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 238 E C 1.835 178.442 176.600 0.011 0.000 0.985 238 E CA 0.801 57.209 56.400 0.014 0.000 0.801 238 E CB 0.118 29.822 29.700 0.007 0.000 0.750 238 E HN 0.295 nan 8.360 nan 0.000 0.452 239 K N 0.460 120.862 120.400 0.004 0.000 2.044 239 K HA -0.089 4.230 4.320 -0.002 0.000 0.204 239 K C 2.249 178.825 176.600 -0.041 0.000 1.049 239 K CA 0.483 56.758 56.287 -0.020 0.000 0.945 239 K CB -0.176 32.310 32.500 -0.023 0.000 0.724 239 K HN -0.002 nan 8.250 nan 0.000 0.440 240 L N 1.269 122.479 121.223 -0.021 0.000 2.046 240 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 240 L C 2.105 178.982 176.870 0.012 0.000 1.077 240 L CA 1.957 56.773 54.840 -0.040 0.000 0.747 240 L CB -1.054 41.004 42.059 -0.002 0.000 0.896 240 L HN 0.206 nan 8.230 nan 0.000 0.432 241 G N -1.038 107.788 108.800 0.045 0.000 2.469 241 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.220 241 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.220 241 G C 1.416 176.412 174.900 0.161 0.000 1.136 241 G CA 0.880 46.038 45.100 0.096 0.000 0.759 241 G HN 0.567 nan 8.290 nan 0.000 0.562 242 E N 0.601 120.866 120.200 0.109 0.000 2.077 242 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 242 E C 2.971 179.696 176.600 0.209 0.000 0.989 242 E CA 0.818 57.313 56.400 0.159 0.000 0.800 242 E CB -0.219 29.519 29.700 0.064 0.000 0.746 242 E HN 0.434 nan 8.360 nan 0.000 0.452 243 A N 1.189 124.055 122.820 0.077 0.000 1.877 243 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 243 A C 2.560 180.337 177.584 0.321 0.000 1.186 243 A CA 1.299 53.383 52.037 0.079 0.000 0.620 243 A CB -0.735 18.117 19.000 -0.247 0.000 0.822 243 A HN 0.113 nan 8.150 nan 0.000 0.443 244 V N -1.150 118.948 119.914 0.306 0.000 2.343 244 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 244 V C 2.296 178.594 176.094 0.340 0.000 1.051 244 V CA 2.110 64.587 62.300 0.296 0.000 1.036 244 V CB -1.002 30.924 31.823 0.173 0.000 0.654 244 V HN 0.621 nan 8.190 nan 0.000 0.451 245 F N 0.517 120.608 119.950 0.234 0.000 2.134 245 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 245 F C 2.109 178.049 175.800 0.233 0.000 1.097 245 F CA 1.705 59.858 58.000 0.255 0.000 1.264 245 F CB -0.526 38.629 39.000 0.258 0.000 1.001 245 F HN 0.196 nan 8.300 nan 0.000 0.479 246 F N 0.424 120.435 119.950 0.101 0.000 2.095 246 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 246 F C 2.415 178.197 175.800 -0.029 0.000 1.104 246 F CA 1.975 59.966 58.000 -0.016 0.000 1.232 246 F CB -1.075 37.970 39.000 0.075 0.000 0.987 246 F HN 0.053 nan 8.300 nan 0.000 0.475 247 C N 0.757 120.152 119.300 0.158 0.000 2.413 247 C HA -0.157 4.302 4.460 -0.002 0.000 0.277 247 C C 2.827 177.881 174.990 0.108 0.000 1.265 247 C CA 1.018 60.059 59.018 0.039 0.000 1.752 247 C CB -1.476 26.226 27.740 -0.063 0.000 1.998 247 C HN 0.540 nan 8.230 nan 0.000 0.489 248 L N 0.210 121.505 121.223 0.119 0.000 2.046 248 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 248 L C 2.823 179.639 176.870 -0.090 0.000 1.077 248 L CA 1.541 56.427 54.840 0.075 0.000 0.747 248 L CB -0.800 41.289 42.059 0.050 0.000 0.896 248 L HN 0.460 nan 8.230 nan 0.000 0.432 249 Q N -0.462 119.127 119.800 -0.352 0.000 2.077 249 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 249 Q C 2.403 178.228 176.000 -0.291 0.000 0.989 249 Q CA 1.358 56.917 55.803 -0.406 0.000 0.853 249 Q CB -0.144 28.255 28.738 -0.564 0.000 0.907 249 Q HN 0.375 nan 8.270 nan 0.000 0.418 250 R N -0.025 120.273 120.500 -0.338 0.000 2.092 250 R HA -0.108 4.230 4.340 -0.002 0.000 0.231 250 R C 2.073 178.342 176.300 -0.051 0.000 1.119 250 R CA 0.976 56.929 56.100 -0.245 0.000 0.970 250 R CB -0.781 29.323 30.300 -0.326 0.000 0.864 250 R HN 0.309 nan 8.270 nan 0.000 0.440 251 F N 1.553 121.448 119.950 -0.092 0.000 2.102 251 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 251 F C 2.240 178.067 175.800 0.045 0.000 1.105 251 F CA 1.543 59.544 58.000 0.002 0.000 1.239 251 F CB -0.364 38.685 39.000 0.083 0.000 0.991 251 F HN 0.021 nan 8.300 nan 0.000 0.474 252 A N -0.001 122.750 122.820 -0.116 0.000 1.873 252 A HA -0.222 4.097 4.320 -0.002 0.000 0.215 252 A C 2.270 179.778 177.584 -0.126 0.000 1.186 252 A CA 1.722 53.663 52.037 -0.160 0.000 0.616 252 A CB -1.113 17.774 19.000 -0.189 0.000 0.823 252 A HN 0.606 nan 8.150 nan 0.000 0.442 253 E N -1.579 118.536 120.200 -0.142 0.000 2.051 253 E HA -0.253 4.096 4.350 -0.002 0.000 0.192 253 E C 1.838 178.329 176.600 -0.181 0.000 0.991 253 E CA 1.428 57.745 56.400 -0.139 0.000 0.799 253 E CB -0.359 29.256 29.700 -0.142 0.000 0.748 253 E HN 0.680 nan 8.360 nan 0.000 0.449 254 Y N -0.260 119.821 120.300 -0.366 0.000 2.053 254 Y HA -0.315 4.234 4.550 -0.003 0.000 0.277 254 Y C 1.776 177.293 175.900 -0.638 0.000 1.159 254 Y CA 2.319 60.099 58.100 -0.533 0.000 1.125 254 Y CB -0.237 37.788 38.460 -0.725 0.000 0.969 254 Y HN 0.171 nan 8.280 nan 0.000 0.492 255 Y N -1.166 118.940 120.300 -0.323 0.000 2.523 255 Y HA 0.149 4.697 4.550 -0.002 0.000 0.279 255 Y C 2.248 177.865 175.900 -0.472 0.000 1.139 255 Y CA 0.328 58.092 58.100 -0.561 0.000 1.296 255 Y CB -0.785 36.901 38.460 -1.291 0.000 1.045 255 Y HN 0.206 nan 8.280 nan 0.000 0.538 256 A N 0.336 123.046 122.820 -0.183 0.000 1.972 256 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 256 A C 2.007 179.580 177.584 -0.020 0.000 1.169 256 A CA 1.733 53.767 52.037 -0.005 0.000 0.635 256 A CB -0.263 18.748 19.000 0.019 0.000 0.810 256 A HN 0.393 nan 8.150 nan 0.000 0.446 257 K N -2.602 117.738 120.400 -0.100 0.000 2.367 257 K HA 0.141 4.460 4.320 -0.002 0.000 0.195 257 K C -0.219 176.294 176.600 -0.145 0.000 1.060 257 K CA -0.402 55.814 56.287 -0.119 0.000 1.022 257 K CB 0.234 32.630 32.500 -0.172 0.000 0.894 257 K HN 0.417 nan 8.250 nan 0.000 0.540 258 Y N 3.021 123.127 120.300 -0.324 0.000 2.717 258 Y HA -0.094 4.454 4.550 -0.002 0.000 0.330 258 Y C 0.019 175.744 175.900 -0.292 0.000 1.217 258 Y CA -0.584 57.251 58.100 -0.441 0.000 1.506 258 Y CB 0.258 38.395 38.460 -0.539 0.000 1.268 258 Y HN -0.011 nan 8.280 nan 0.000 0.561 259 D N 5.385 125.264 120.400 -0.868 0.000 2.422 259 D HA 0.053 4.692 4.640 -0.002 0.000 0.227 259 D C -0.053 175.800 176.300 -0.744 0.000 1.190 259 D CA 0.114 53.759 54.000 -0.592 0.000 0.905 259 D CB -0.388 40.156 40.800 -0.427 0.000 1.034 259 D HN 0.482 nan 8.370 nan 0.000 0.507 260 F N 1.406 121.185 119.950 -0.286 0.000 2.802 260 F HA -0.042 4.484 4.527 -0.002 0.000 0.300 260 F C 2.581 178.287 175.800 -0.157 0.000 1.168 260 F CA 0.376 58.301 58.000 -0.125 0.000 1.433 260 F CB -0.122 38.905 39.000 0.045 0.000 1.115 260 F HN 0.395 nan 8.300 nan 0.000 0.582 261 S N -0.194 115.481 115.700 -0.042 0.000 2.383 261 S HA -0.132 4.337 4.470 -0.002 0.000 0.227 261 S C 2.069 176.588 174.600 -0.134 0.000 1.026 261 S CA 1.054 59.216 58.200 -0.063 0.000 0.981 261 S CB -0.418 62.747 63.200 -0.058 0.000 0.818 261 S HN 0.228 nan 8.310 nan 0.000 0.472 262 A N 1.313 123.994 122.820 -0.232 0.000 1.984 262 A HA 0.633 4.952 4.320 -0.002 0.000 0.203 262 A C 1.353 178.648 177.584 -0.483 0.000 1.292 262 A CA 0.446 52.215 52.037 -0.447 0.000 0.782 262 A CB -0.802 18.055 19.000 -0.239 0.000 0.924 262 A HN 0.657 nan 8.150 nan 0.000 0.475 263 G N 0.094 108.701 108.800 -0.322 0.000 2.400 263 G HA2 0.468 4.427 3.960 -0.002 0.000 0.301 263 G HA3 0.468 4.427 3.960 -0.002 0.000 0.301 263 G C 0.064 175.020 174.900 0.094 0.000 1.154 263 G CA 0.495 45.503 45.100 -0.153 0.000 0.852 263 G HN 0.550 nan 8.290 nan 0.000 0.511 264 T N -2.024 112.645 114.554 0.191 0.000 2.937 264 T HA 0.641 4.990 4.350 -0.002 0.000 0.283 264 T C -0.442 174.419 174.700 0.267 0.000 1.012 264 T CA -0.748 61.490 62.100 0.230 0.000 0.997 264 T CB 1.743 70.638 68.868 0.045 0.000 1.136 264 T HN 0.354 nan 8.240 nan 0.000 0.551 265 V N 1.864 121.909 119.914 0.218 0.000 2.398 265 V HA 0.722 4.840 4.120 -0.002 0.000 0.286 265 V C 0.059 176.226 176.094 0.122 0.000 1.026 265 V CA -0.429 61.956 62.300 0.142 0.000 0.868 265 V CB 0.990 32.890 31.823 0.128 0.000 0.982 265 V HN 1.141 nan 8.190 nan 0.000 0.443 266 S N 4.127 119.913 115.700 0.144 0.000 2.533 266 S HA 0.546 5.015 4.470 -0.002 0.000 0.271 266 S C 0.060 174.774 174.600 0.190 0.000 1.143 266 S CA -0.667 57.654 58.200 0.203 0.000 0.891 266 S CB 1.648 65.006 63.200 0.264 0.000 1.105 266 S HN 0.535 nan 8.310 nan 0.000 0.468 267 L N 4.261 125.624 121.223 0.233 0.000 2.567 267 L HA 0.290 4.628 4.340 -0.002 0.000 0.225 267 L C 1.477 178.501 176.870 0.256 0.000 1.119 267 L CA 0.387 55.351 54.840 0.207 0.000 0.871 267 L CB -0.292 41.861 42.059 0.157 0.000 1.036 267 L HN 0.663 nan 8.230 nan 0.000 0.459 268 I N -1.232 119.507 120.570 0.281 0.000 2.494 268 I HA -0.118 4.051 4.170 -0.002 0.000 0.250 268 I C 0.856 177.126 176.117 0.254 0.000 1.112 268 I CA 0.816 62.290 61.300 0.290 0.000 1.438 268 I CB 0.265 38.472 38.000 0.345 0.000 1.111 268 I HN 0.185 nan 8.210 nan 0.000 0.431 269 H N 0.966 120.144 119.070 0.179 0.000 2.651 269 H HA 0.301 4.856 4.556 -0.002 0.000 0.252 269 H C -2.614 172.794 175.328 0.133 0.000 1.365 269 H CA -1.969 54.165 56.048 0.143 0.000 1.539 269 H CB 0.859 30.715 29.762 0.157 0.000 1.621 269 H HN -0.135 nan 8.280 nan 0.000 0.526 270 P HA -0.037 nan 4.420 nan 0.000 0.261 270 P C -0.206 177.250 177.300 0.260 0.000 1.173 270 P CA 0.573 63.766 63.100 0.155 0.000 0.760 270 P CB 0.426 32.153 31.700 0.046 0.000 0.783 271 R N -0.606 120.054 120.500 0.266 0.000 3.954 271 R HA -0.215 4.124 4.340 -0.002 0.000 0.422 271 R C 0.507 176.972 176.300 0.274 0.000 1.091 271 R CA 0.387 56.676 56.100 0.314 0.000 1.168 271 R CB -1.756 28.718 30.300 0.290 0.000 1.752 271 R HN 0.507 nan 8.270 nan 0.000 0.547 272 R N 2.251 122.924 120.500 0.288 0.000 2.523 272 R HA -0.043 4.296 4.340 -0.002 0.000 0.281 272 R C 0.449 176.841 176.300 0.153 0.000 0.969 272 R CA 0.310 56.497 56.100 0.145 0.000 1.093 272 R CB 0.337 30.681 30.300 0.074 0.000 0.917 272 R HN 0.095 nan 8.270 nan 0.000 0.408 273 H N 4.046 123.148 119.070 0.052 0.000 2.948 273 H HA -0.045 4.510 4.556 -0.002 0.000 0.351 273 H C 0.815 176.207 175.328 0.106 0.000 1.079 273 H CA 0.932 57.017 56.048 0.061 0.000 1.407 273 H CB 0.731 30.511 29.762 0.030 0.000 1.373 273 H HN 0.655 nan 8.280 nan 0.000 0.605 274 R N 0.954 121.393 120.500 -0.102 0.000 2.119 274 R HA -0.168 4.171 4.340 -0.002 0.000 0.246 274 R C 2.177 178.642 176.300 0.276 0.000 1.146 274 R CA 2.393 58.555 56.100 0.103 0.000 0.962 274 R CB -0.303 29.996 30.300 -0.000 0.000 0.863 274 R HN 0.726 nan 8.270 nan 0.000 0.442 275 T N -2.210 112.591 114.554 0.411 0.000 3.023 275 T HA 0.024 4.372 4.350 -0.002 0.000 0.266 275 T C 1.909 176.708 174.700 0.165 0.000 1.093 275 T CA 0.762 63.020 62.100 0.263 0.000 1.129 275 T CB -0.056 68.942 68.868 0.217 0.000 0.899 275 T HN -0.021 nan 8.240 nan 0.000 0.491 276 V N 0.411 120.439 119.914 0.191 0.000 2.407 276 V HA -0.014 4.104 4.120 -0.002 0.000 0.245 276 V C 2.211 178.364 176.094 0.098 0.000 1.041 276 V CA 1.231 63.587 62.300 0.092 0.000 1.040 276 V CB -1.001 30.852 31.823 0.049 0.000 0.671 276 V HN 0.529 nan 8.190 nan 0.000 0.455 277 Y N 1.941 122.269 120.300 0.048 0.000 2.151 277 Y HA -0.323 4.225 4.550 -0.002 0.000 0.284 277 Y C 2.534 178.450 175.900 0.027 0.000 1.166 277 Y CA 2.363 60.489 58.100 0.043 0.000 1.163 277 Y CB -0.229 38.287 38.460 0.092 0.000 0.974 277 Y HN 0.364 nan 8.280 nan 0.000 0.511 278 E N 0.594 120.784 120.200 -0.016 0.000 2.085 278 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 278 E C 2.435 178.950 176.600 -0.142 0.000 0.994 278 E CA 1.707 58.041 56.400 -0.110 0.000 0.801 278 E CB -0.447 29.269 29.700 0.027 0.000 0.743 278 E HN 0.360 nan 8.360 nan 0.000 0.453 279 R N 0.206 120.657 120.500 -0.082 0.000 2.075 279 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 279 R C 2.185 178.407 176.300 -0.130 0.000 1.126 279 R CA 1.491 57.544 56.100 -0.079 0.000 0.963 279 R CB -0.628 29.647 30.300 -0.042 0.000 0.858 279 R HN 0.256 nan 8.270 nan 0.000 0.435 280 V N 0.770 120.572 119.914 -0.186 0.000 2.287 280 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 280 V C 2.615 178.488 176.094 -0.368 0.000 1.053 280 V CA 1.746 63.868 62.300 -0.297 0.000 1.027 280 V CB -0.415 31.199 31.823 -0.349 0.000 0.646 280 V HN 0.131 nan 8.190 nan 0.000 0.447 281 V N -0.320 119.341 119.914 -0.422 0.000 2.295 281 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 281 V C 2.585 178.614 176.094 -0.108 0.000 1.049 281 V CA 2.142 64.261 62.300 -0.302 0.000 1.024 281 V CB -0.750 30.812 31.823 -0.434 0.000 0.648 281 V HN 0.473 nan 8.190 nan 0.000 0.447 282 R N -0.435 119.998 120.500 -0.111 0.000 2.081 282 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 282 R C 2.532 178.818 176.300 -0.023 0.000 1.131 282 R CA 1.763 57.832 56.100 -0.052 0.000 0.960 282 R CB -0.397 29.874 30.300 -0.048 0.000 0.856 282 R HN 0.429 nan 8.270 nan 0.000 0.436 283 R N -0.096 120.386 120.500 -0.031 0.000 2.073 283 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 283 R C 2.242 178.576 176.300 0.058 0.000 1.134 283 R CA 1.959 58.060 56.100 0.002 0.000 0.952 283 R CB -0.314 29.977 30.300 -0.016 0.000 0.850 283 R HN 0.293 nan 8.270 nan 0.000 0.433 284 H N 0.324 119.373 119.070 -0.036 0.000 2.321 284 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 284 H C 1.864 177.247 175.328 0.091 0.000 1.087 284 H CA 2.106 58.194 56.048 0.066 0.000 1.319 284 H CB -0.194 29.603 29.762 0.058 0.000 1.379 284 H HN 0.185 nan 8.280 nan 0.000 0.501 285 L N -0.001 121.227 121.223 0.009 0.000 2.201 285 L HA -0.096 4.242 4.340 -0.002 0.000 0.212 285 L C 2.303 179.145 176.870 -0.046 0.000 1.105 285 L CA 1.242 56.049 54.840 -0.055 0.000 0.775 285 L CB -0.318 41.735 42.059 -0.010 0.000 0.913 285 L HN 0.445 nan 8.230 nan 0.000 0.440 286 E N 0.205 120.398 120.200 -0.013 0.000 2.072 286 E HA -0.175 4.173 4.350 -0.002 0.000 0.191 286 E C 2.344 178.954 176.600 0.018 0.000 0.985 286 E CA 0.914 57.315 56.400 0.002 0.000 0.801 286 E CB -0.021 29.683 29.700 0.007 0.000 0.750 286 E HN 0.462 nan 8.360 nan 0.000 0.452 287 L N 0.490 121.739 121.223 0.044 0.000 2.056 287 L HA -0.177 4.161 4.340 -0.002 0.000 0.207 287 L C 2.521 179.476 176.870 0.142 0.000 1.078 287 L CA 0.408 55.328 54.840 0.133 0.000 0.749 287 L CB -0.307 41.901 42.059 0.249 0.000 0.901 287 L HN 0.179 nan 8.230 nan 0.000 0.433 288 L N 0.300 121.509 121.223 -0.024 0.000 2.046 288 L HA -0.076 4.262 4.340 -0.002 0.000 0.208 288 L C 2.378 179.235 176.870 -0.022 0.000 1.077 288 L CA 2.135 56.907 54.840 -0.113 0.000 0.747 288 L CB -1.154 40.756 42.059 -0.249 0.000 0.896 288 L HN 0.145 nan 8.230 nan 0.000 0.432 289 G N -1.742 107.048 108.800 -0.017 0.000 2.418 289 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 289 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 289 G C 1.585 176.531 174.900 0.077 0.000 1.158 289 G CA 0.917 46.045 45.100 0.047 0.000 0.771 289 G HN 0.478 nan 8.290 nan 0.000 0.545 290 S N 0.362 116.068 115.700 0.011 0.000 2.359 290 S HA -0.139 4.329 4.470 -0.002 0.000 0.224 290 S C 2.362 176.900 174.600 -0.103 0.000 1.035 290 S CA 1.529 59.708 58.200 -0.036 0.000 1.018 290 S CB -0.229 62.957 63.200 -0.023 0.000 0.876 290 S HN 0.346 nan 8.310 nan 0.000 0.448 291 R N 1.914 122.318 120.500 -0.159 0.000 2.073 291 R HA 0.041 4.379 4.340 -0.002 0.000 0.234 291 R C 2.123 178.143 176.300 -0.467 0.000 1.134 291 R CA 1.729 57.572 56.100 -0.428 0.000 0.952 291 R CB -0.557 29.274 30.300 -0.781 0.000 0.850 291 R HN 0.363 nan 8.270 nan 0.000 0.433 292 K N -0.028 120.243 120.400 -0.214 0.000 2.063 292 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 292 K C 2.229 178.834 176.600 0.008 0.000 1.048 292 K CA 1.785 58.116 56.287 0.073 0.000 0.928 292 K CB -0.179 32.412 32.500 0.153 0.000 0.713 292 K HN 0.131 nan 8.250 nan 0.000 0.442 293 R N 0.927 121.382 120.500 -0.075 0.000 2.073 293 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 293 R C 2.497 178.715 176.300 -0.136 0.000 1.134 293 R CA 1.422 57.315 56.100 -0.346 0.000 0.952 293 R CB -0.390 29.578 30.300 -0.553 0.000 0.850 293 R HN 0.325 nan 8.270 nan 0.000 0.433 294 L N 1.021 122.173 121.223 -0.118 0.000 2.042 294 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 294 L C 1.923 178.792 176.870 -0.000 0.000 1.076 294 L CA 1.720 56.514 54.840 -0.078 0.000 0.749 294 L CB -0.229 41.755 42.059 -0.124 0.000 0.893 294 L HN 0.265 nan 8.230 nan 0.000 0.432 295 E N -0.537 119.673 120.200 0.016 0.000 2.107 295 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 295 E C 1.920 178.717 176.600 0.329 0.000 0.982 295 E CA 1.237 57.718 56.400 0.136 0.000 0.809 295 E CB -0.357 29.422 29.700 0.132 0.000 0.756 295 E HN 0.629 nan 8.360 nan 0.000 0.459 296 W N 2.112 123.459 121.300 0.079 0.000 2.358 296 W HA -0.113 4.545 4.660 -0.002 0.000 0.303 296 W C 2.183 178.761 176.519 0.099 0.000 1.208 296 W CA 0.655 58.063 57.345 0.106 0.000 1.274 296 W CB -0.601 28.924 29.460 0.109 0.000 1.138 296 W HN 0.078 nan 8.180 nan 0.000 0.515 297 E N 0.295 120.652 120.200 0.261 0.000 2.110 297 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 297 E C 1.864 178.537 176.600 0.121 0.000 0.988 297 E CA 1.215 57.700 56.400 0.142 0.000 0.804 297 E CB -0.426 29.306 29.700 0.053 0.000 0.745 297 E HN 0.388 nan 8.360 nan 0.000 0.458 298 K N -0.176 120.300 120.400 0.126 0.000 2.057 298 K HA -0.169 4.149 4.320 -0.002 0.000 0.206 298 K C 2.199 178.875 176.600 0.126 0.000 1.050 298 K CA 1.273 57.618 56.287 0.096 0.000 0.935 298 K CB -0.284 32.265 32.500 0.082 0.000 0.715 298 K HN 0.186 nan 8.250 nan 0.000 0.439 299 H N 1.039 120.173 119.070 0.106 0.000 2.321 299 H HA -0.053 4.501 4.556 -0.002 0.000 0.300 299 H C 1.847 177.263 175.328 0.147 0.000 1.087 299 H CA 1.799 57.928 56.048 0.135 0.000 1.319 299 H CB -0.070 29.733 29.762 0.069 0.000 1.379 299 H HN 0.064 nan 8.280 nan 0.000 0.501 300 I N 0.394 121.063 120.570 0.165 0.000 2.286 300 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 300 I C 2.702 178.819 176.117 -0.000 0.000 1.115 300 I CA 0.992 62.348 61.300 0.092 0.000 1.392 300 I CB -0.449 37.634 38.000 0.138 0.000 1.065 300 I HN 0.468 nan 8.210 nan 0.000 0.418 301 A N 0.159 122.978 122.820 -0.002 0.000 1.972 301 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 301 A C 2.124 179.643 177.584 -0.110 0.000 1.169 301 A CA 1.525 53.539 52.037 -0.037 0.000 0.635 301 A CB -0.292 18.697 19.000 -0.019 0.000 0.810 301 A HN 0.334 nan 8.150 nan 0.000 0.446 302 E N -0.500 119.589 120.200 -0.185 0.000 2.442 302 E HA 0.032 4.381 4.350 -0.002 0.000 0.195 302 E C -0.309 175.849 176.600 -0.737 0.000 1.030 302 E CA 0.437 56.600 56.400 -0.396 0.000 0.869 302 E CB 0.066 29.529 29.700 -0.396 0.000 0.857 302 E HN 0.728 nan 8.360 nan 0.000 0.505 303 H N -0.133 118.795 119.070 -0.236 0.000 2.562 303 H HA 0.258 4.813 4.556 -0.002 0.000 0.230 303 H C 0.545 175.802 175.328 -0.119 0.000 1.415 303 H CA -0.191 55.729 56.048 -0.214 0.000 1.454 303 H CB 0.528 30.056 29.762 -0.390 0.000 1.716 303 H HN -0.064 nan 8.280 nan 0.000 0.538 304 K N 0.848 121.238 120.400 -0.016 0.000 2.209 304 K HA -0.134 4.184 4.320 -0.002 0.000 0.204 304 K C 1.896 178.516 176.600 0.032 0.000 1.048 304 K CA 1.237 57.527 56.287 0.005 0.000 0.940 304 K CB 0.355 32.849 32.500 -0.011 0.000 0.729 304 K HN 0.482 nan 8.250 nan 0.000 0.451 305 E N 0.880 121.104 120.200 0.040 0.000 2.472 305 E HA -0.189 4.160 4.350 -0.002 0.000 0.200 305 E C 0.291 176.924 176.600 0.055 0.000 1.046 305 E CA 1.081 57.507 56.400 0.043 0.000 0.871 305 E CB 0.016 29.739 29.700 0.039 0.000 0.806 305 E HN 0.218 nan 8.360 nan 0.000 0.533 306 D N 1.134 121.581 120.400 0.079 0.000 2.339 306 D HA 0.137 4.776 4.640 -0.002 0.000 0.217 306 D C 0.730 177.084 176.300 0.090 0.000 1.050 306 D CA 0.583 54.640 54.000 0.095 0.000 0.856 306 D CB 0.331 41.239 40.800 0.180 0.000 0.922 306 D HN 0.277 nan 8.370 nan 0.000 0.518 307 G N 0.946 109.794 108.800 0.079 0.000 2.613 307 G HA2 0.508 4.466 3.960 -0.002 0.000 0.303 307 G HA3 0.508 4.466 3.960 -0.002 0.000 0.303 307 G C -2.081 172.855 174.900 0.060 0.000 1.312 307 G CA -0.807 44.339 45.100 0.077 0.000 1.036 307 G HN -0.064 nan 8.290 nan 0.000 0.513 308 P HA 0.223 nan 4.420 nan 0.000 0.275 308 P C -0.097 177.261 177.300 0.097 0.000 1.266 308 P CA -0.732 62.408 63.100 0.067 0.000 0.793 308 P CB 0.872 32.600 31.700 0.048 0.000 1.074 309 L N 0.921 122.212 121.223 0.113 0.000 2.601 309 L HA -0.010 4.329 4.340 -0.002 0.000 0.277 309 L C 0.466 177.436 176.870 0.166 0.000 1.219 309 L CA 0.391 55.337 54.840 0.177 0.000 0.915 309 L CB -0.248 41.888 42.059 0.130 0.000 1.160 309 L HN 0.326 nan 8.230 nan 0.000 0.494 310 D N 4.835 125.383 120.400 0.247 0.000 2.380 310 D HA 0.020 4.659 4.640 -0.002 0.000 0.230 310 D C 0.771 177.217 176.300 0.244 0.000 1.154 310 D CA -0.211 53.916 54.000 0.212 0.000 0.859 310 D CB 1.033 41.956 40.800 0.207 0.000 1.045 310 D HN 0.581 nan 8.370 nan 0.000 0.495 311 E N 2.982 123.272 120.200 0.150 0.000 2.153 311 E HA -0.157 4.191 4.350 -0.002 0.000 0.194 311 E C 1.176 177.874 176.600 0.163 0.000 0.988 311 E CA 0.672 57.153 56.400 0.136 0.000 0.811 311 E CB 0.202 29.943 29.700 0.069 0.000 0.746 311 E HN 0.522 nan 8.360 nan 0.000 0.466 312 N N 1.305 120.088 118.700 0.138 0.000 2.106 312 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 312 N C 1.400 176.997 175.510 0.145 0.000 1.029 312 N CA 1.021 54.140 53.050 0.115 0.000 0.848 312 N CB -0.289 38.251 38.487 0.089 0.000 1.007 312 N HN 0.139 nan 8.380 nan 0.000 0.423 313 D N 0.112 120.637 120.400 0.209 0.000 2.117 313 D HA -0.128 4.510 4.640 -0.002 0.000 0.197 313 D C 1.739 178.235 176.300 0.327 0.000 0.987 313 D CA 0.526 54.693 54.000 0.278 0.000 0.829 313 D CB -0.454 40.552 40.800 0.343 0.000 0.961 313 D HN 0.192 nan 8.370 nan 0.000 0.460 314 F N 1.804 121.835 119.950 0.136 0.000 2.102 314 F HA -0.232 4.293 4.527 -0.002 0.000 0.298 314 F C 2.542 178.246 175.800 -0.161 0.000 1.105 314 F CA 1.850 59.686 58.000 -0.273 0.000 1.239 314 F CB -0.360 38.371 39.000 -0.448 0.000 0.991 314 F HN -0.031 nan 8.300 nan 0.000 0.474 315 S N 0.612 116.324 115.700 0.021 0.000 2.370 315 S HA -0.204 4.264 4.470 -0.002 0.000 0.226 315 S C 2.276 176.821 174.600 -0.093 0.000 1.033 315 S CA 1.007 59.179 58.200 -0.046 0.000 1.011 315 S CB -1.312 61.913 63.200 0.041 0.000 0.852 315 S HN 0.438 nan 8.310 nan 0.000 0.457 316 A N 2.220 125.023 122.820 -0.028 0.000 1.933 316 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 316 A C 1.840 179.391 177.584 -0.054 0.000 1.175 316 A CA 1.308 53.336 52.037 -0.015 0.000 0.628 316 A CB -1.292 17.729 19.000 0.036 0.000 0.814 316 A HN 0.873 nan 8.150 nan 0.000 0.444 320 N N 0.380 119.055 118.700 -0.042 0.000 2.166 320 N HA -0.168 4.570 4.740 -0.002 0.000 0.186 320 N C 0.866 176.366 175.510 -0.017 0.000 1.019 320 N CA 1.585 54.622 53.050 -0.021 0.000 0.856 320 N CB 0.250 38.727 38.487 -0.016 0.000 0.993 320 N HN 0.244 nan 8.380 nan 0.000 0.426 321 E N 0.143 120.320 120.200 -0.038 0.000 2.077 321 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 321 E C 1.889 178.495 176.600 0.009 0.000 0.989 321 E CA 1.039 57.428 56.400 -0.017 0.000 0.800 321 E CB -0.677 28.997 29.700 -0.043 0.000 0.746 321 E HN 0.418 nan 8.360 nan 0.000 0.452 322 T N 0.919 115.469 114.554 -0.006 0.000 2.746 322 T HA -0.122 4.226 4.350 -0.002 0.000 0.267 322 T C 2.034 176.752 174.700 0.030 0.000 1.039 322 T CA 2.093 64.198 62.100 0.009 0.000 1.142 322 T CB -0.414 68.451 68.868 -0.006 0.000 0.866 322 T HN 0.415 nan 8.240 nan 0.000 0.444 323 T N 0.620 115.188 114.554 0.023 0.000 3.035 323 T HA -0.021 4.328 4.350 -0.002 0.000 0.268 323 T C 1.745 176.475 174.700 0.050 0.000 1.109 323 T CA 0.685 62.806 62.100 0.034 0.000 1.119 323 T CB -0.326 68.554 68.868 0.021 0.000 0.900 323 T HN 0.390 nan 8.240 nan 0.000 0.503 324 Q N 0.546 120.378 119.800 0.052 0.000 2.435 324 Q HA 0.170 4.509 4.340 -0.002 0.000 0.207 324 Q C 1.116 177.187 176.000 0.118 0.000 0.956 324 Q CA 0.482 56.327 55.803 0.070 0.000 0.917 324 Q CB 0.176 28.945 28.738 0.052 0.000 0.997 324 Q HN 0.513 nan 8.270 nan 0.000 0.497 325 R N 0.944 121.522 120.500 0.130 0.000 2.776 325 R HA 0.222 4.560 4.340 -0.002 0.000 0.391 325 R C -2.512 173.921 176.300 0.221 0.000 1.116 325 R CA -1.267 54.956 56.100 0.204 0.000 1.056 325 R CB 0.707 31.089 30.300 0.136 0.000 1.369 325 R HN 0.084 nan 8.270 nan 0.000 0.590 326 P HA 0.018 nan 4.420 nan 0.000 0.271 326 P C 0.419 177.894 177.300 0.291 0.000 1.216 326 P CA 0.188 63.399 63.100 0.184 0.000 0.776 326 P CB 1.603 33.376 31.700 0.122 0.000 0.881 327 S N 0.686 116.545 115.700 0.266 0.000 2.556 327 S HA 0.006 4.475 4.470 -0.002 0.000 0.216 327 S C 0.865 175.567 174.600 0.170 0.000 0.970 327 S CA -0.237 58.157 58.200 0.322 0.000 0.912 327 S CB -0.760 62.642 63.200 0.337 0.000 0.790 327 S HN 0.539 nan 8.310 nan 0.000 0.504 328 N N 1.508 120.277 118.700 0.116 0.000 2.200 328 N HA 0.096 4.834 4.740 -0.002 0.000 0.224 328 N C 0.031 175.562 175.510 0.035 0.000 1.179 328 N CA 0.062 53.151 53.050 0.065 0.000 0.877 328 N CB -0.070 38.449 38.487 0.053 0.000 1.072 328 N HN 0.389 nan 8.380 nan 0.000 0.519 329 S N 0.254 115.981 115.700 0.046 0.000 2.600 329 S HA 0.345 4.813 4.470 -0.002 0.000 0.265 329 S C -1.405 173.165 174.600 -0.051 0.000 1.325 329 S CA -0.740 57.468 58.200 0.015 0.000 1.002 329 S CB 0.918 64.148 63.200 0.051 0.000 0.921 329 S HN -0.148 nan 8.310 nan 0.000 0.554 330 P HA -0.049 nan 4.420 nan 0.000 0.216 330 P C -0.537 176.409 177.300 -0.591 0.000 1.154 330 P CA 1.479 64.370 63.100 -0.350 0.000 0.865 330 P CB -0.090 31.397 31.700 -0.354 0.000 0.789 331 Y N -2.726 117.518 120.300 -0.093 0.000 2.425 331 Y HA 0.437 4.986 4.550 -0.002 0.000 0.344 331 Y C -0.264 175.646 175.900 0.018 0.000 0.969 331 Y CA -1.207 56.819 58.100 -0.123 0.000 1.052 331 Y CB 1.707 40.089 38.460 -0.130 0.000 1.215 331 Y HN -0.477 nan 8.280 nan 0.000 0.451 332 V N 4.438 124.487 119.914 0.226 0.000 2.326 332 V HA 0.453 4.572 4.120 -0.002 0.000 0.281 332 V C -0.786 175.361 176.094 0.088 0.000 1.015 332 V CA -0.760 61.584 62.300 0.073 0.000 0.823 332 V CB 1.147 32.914 31.823 -0.095 0.000 1.009 332 V HN 0.547 nan 8.190 nan 0.000 0.436 333 V N 4.392 124.337 119.914 0.051 0.000 2.407 333 V HA 0.387 4.506 4.120 -0.002 0.000 0.291 333 V C 0.090 176.200 176.094 0.027 0.000 1.018 333 V CA -0.643 61.678 62.300 0.035 0.000 0.842 333 V CB 1.801 33.615 31.823 -0.014 0.000 0.996 333 V HN 0.921 nan 8.190 nan 0.000 0.426 334 E N 3.691 123.913 120.200 0.037 0.000 2.194 334 E HA 0.134 4.483 4.350 -0.002 0.000 0.284 334 E C -0.727 175.951 176.600 0.129 0.000 1.035 334 E CA -0.604 55.863 56.400 0.112 0.000 0.836 334 E CB 0.914 30.731 29.700 0.194 0.000 1.070 334 E HN 0.703 nan 8.360 nan 0.000 0.401 335 D N 4.873 125.313 120.400 0.067 0.000 2.339 335 D HA -0.038 4.601 4.640 -0.002 0.000 0.256 335 D C 0.750 176.851 176.300 -0.332 0.000 1.214 335 D CA -0.367 53.545 54.000 -0.147 0.000 0.877 335 D CB 0.254 40.935 40.800 -0.199 0.000 1.111 335 D HN 0.490 nan 8.370 nan 0.000 0.478 336 F N 2.193 122.115 119.950 -0.047 0.000 2.546 336 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 336 F C 1.784 177.387 175.800 -0.328 0.000 1.120 336 F CA 0.165 58.047 58.000 -0.198 0.000 1.456 336 F CB -0.829 38.117 39.000 -0.091 0.000 1.088 336 F HN 0.189 nan 8.300 nan 0.000 0.572 337 V N -0.581 119.103 119.914 -0.383 0.000 3.506 337 V HA 0.210 4.329 4.120 -0.002 0.000 0.263 337 V C 0.741 176.674 176.094 -0.268 0.000 1.203 337 V CA 1.051 63.215 62.300 -0.228 0.000 1.133 337 V CB -0.704 31.005 31.823 -0.190 0.000 0.802 337 V HN 0.531 nan 8.190 nan 0.000 0.459 338 N N -2.743 115.716 118.700 -0.401 0.000 1.899 338 N HA 0.043 4.782 4.740 -0.002 0.000 0.223 338 N C 0.219 175.553 175.510 -0.292 0.000 1.411 338 N CA 0.131 53.012 53.050 -0.282 0.000 0.737 338 N CB -0.472 37.938 38.487 -0.128 0.000 1.100 338 N HN 0.278 nan 8.380 nan 0.000 0.527 339 Y N -0.948 119.261 120.300 -0.151 0.000 4.753 339 Y HA -0.247 4.301 4.550 -0.002 0.000 0.232 339 Y C 0.050 176.019 175.900 0.116 0.000 1.029 339 Y CA 0.298 58.392 58.100 -0.011 0.000 1.996 339 Y CB -2.329 36.033 38.460 -0.164 0.000 1.602 339 Y HN 0.094 nan 8.280 nan 0.000 0.621 340 V N 1.513 121.496 119.914 0.115 0.000 2.763 340 V HA -0.065 4.054 4.120 -0.002 0.000 0.306 340 V C 0.911 177.120 176.094 0.192 0.000 1.059 340 V CA 0.023 62.404 62.300 0.135 0.000 1.138 340 V CB 0.944 32.785 31.823 0.029 0.000 0.940 340 V HN 0.406 nan 8.190 nan 0.000 0.489 341 N N 3.486 122.321 118.700 0.225 0.000 2.482 341 N HA 0.091 4.829 4.740 -0.002 0.000 0.242 341 N C 0.649 176.239 175.510 0.134 0.000 1.100 341 N CA -0.106 53.047 53.050 0.172 0.000 0.946 341 N CB 0.359 38.959 38.487 0.189 0.000 1.227 341 N HN 0.698 nan 8.380 nan 0.000 0.508 342 C N 1.653 121.035 119.300 0.136 0.000 2.472 342 C HA 0.121 4.580 4.460 -0.002 0.000 0.278 342 C C 1.983 177.071 174.990 0.163 0.000 1.447 342 C CA 0.686 59.797 59.018 0.156 0.000 1.773 342 C CB -1.167 26.729 27.740 0.260 0.000 1.793 342 C HN 0.821 nan 8.230 nan 0.000 0.544 343 G N 0.636 109.535 108.800 0.165 0.000 3.189 343 G HA2 0.010 3.969 3.960 -0.002 0.000 0.225 343 G HA3 0.010 3.969 3.960 -0.002 0.000 0.225 343 G C 1.576 176.592 174.900 0.194 0.000 1.159 343 G CA -0.119 45.122 45.100 0.234 0.000 0.763 343 G HN 0.723 nan 8.290 nan 0.000 0.549 344 R N 0.246 120.830 120.500 0.140 0.000 2.148 344 R HA 0.054 4.392 4.340 -0.002 0.000 0.227 344 R C 1.916 178.263 176.300 0.078 0.000 1.103 344 R CA 0.627 56.793 56.100 0.109 0.000 0.983 344 R CB -0.286 30.075 30.300 0.102 0.000 0.874 344 R HN 0.200 nan 8.270 nan 0.000 0.451 345 R N 1.027 121.570 120.500 0.071 0.000 2.299 345 R HA 0.151 4.489 4.340 -0.002 0.000 0.197 345 R C 0.023 176.330 176.300 0.012 0.000 0.971 345 R CA 0.062 56.184 56.100 0.036 0.000 1.030 345 R CB 0.351 30.669 30.300 0.031 0.000 0.932 345 R HN -0.018 nan 8.270 nan 0.000 0.477 346 V N 2.790 122.716 119.914 0.020 0.000 2.485 346 V HA -0.039 4.079 4.120 -0.002 0.000 0.287 346 V C 0.500 176.584 176.094 -0.017 0.000 1.022 346 V CA 0.388 62.664 62.300 -0.040 0.000 1.067 346 V CB 0.853 32.614 31.823 -0.104 0.000 0.967 346 V HN 0.254 nan 8.190 nan 0.000 0.479 347 Q N 2.985 122.758 119.800 -0.044 0.000 2.299 347 Q HA 0.441 4.779 4.340 -0.002 0.000 0.246 347 Q C 1.343 177.315 176.000 -0.046 0.000 0.935 347 Q CA 0.033 55.812 55.803 -0.039 0.000 0.887 347 Q CB 1.305 30.017 28.738 -0.043 0.000 1.223 347 Q HN 0.847 nan 8.270 nan 0.000 0.439 348 A N 1.493 124.282 122.820 -0.052 0.000 1.978 348 A HA -0.212 4.106 4.320 -0.002 0.000 0.220 348 A C 2.053 179.609 177.584 -0.046 0.000 1.170 348 A CA 2.045 54.043 52.037 -0.065 0.000 0.636 348 A CB -0.648 18.317 19.000 -0.059 0.000 0.810 348 A HN 0.819 nan 8.150 nan 0.000 0.448 349 S N -1.031 114.646 115.700 -0.037 0.000 2.474 349 S HA -0.075 4.393 4.470 -0.002 0.000 0.235 349 S C 1.560 176.147 174.600 -0.022 0.000 0.997 349 S CA 0.905 59.087 58.200 -0.029 0.000 0.949 349 S CB -0.180 63.001 63.200 -0.032 0.000 0.766 349 S HN 0.464 nan 8.310 nan 0.000 0.517 350 R N 0.688 121.172 120.500 -0.027 0.000 2.334 350 R HA 0.408 4.746 4.340 -0.002 0.000 0.216 350 R C 1.840 178.162 176.300 0.037 0.000 0.905 350 R CA 0.098 56.189 56.100 -0.016 0.000 1.064 350 R CB -1.393 28.866 30.300 -0.070 0.000 1.046 350 R HN 0.408 nan 8.270 nan 0.000 0.508 351 V N 0.957 120.892 119.914 0.035 0.000 2.343 351 V HA -0.203 3.915 4.120 -0.002 0.000 0.247 351 V C 2.580 178.734 176.094 0.101 0.000 1.051 351 V CA 1.743 64.092 62.300 0.083 0.000 1.036 351 V CB -0.454 31.354 31.823 -0.025 0.000 0.654 351 V HN 0.254 nan 8.190 nan 0.000 0.451 352 R N -0.616 119.925 120.500 0.068 0.000 2.096 352 R HA -0.272 4.066 4.340 -0.002 0.000 0.240 352 R C 2.393 178.746 176.300 0.088 0.000 1.139 352 R CA 2.433 58.575 56.100 0.070 0.000 0.952 352 R CB -0.454 29.875 30.300 0.049 0.000 0.854 352 R HN 0.716 nan 8.270 nan 0.000 0.436 353 H N 0.235 119.309 119.070 0.006 0.000 2.290 353 H HA -0.098 4.457 4.556 -0.002 0.000 0.298 353 H C 1.986 177.320 175.328 0.011 0.000 1.087 353 H CA 2.415 58.456 56.048 -0.013 0.000 1.291 353 H CB -0.239 29.489 29.762 -0.057 0.000 1.369 353 H HN 0.186 nan 8.280 nan 0.000 0.492 354 I N 0.168 120.757 120.570 0.033 0.000 2.127 354 I HA -0.302 3.866 4.170 -0.002 0.000 0.241 354 I C 2.401 178.643 176.117 0.209 0.000 1.075 354 I CA 1.318 62.650 61.300 0.053 0.000 1.334 354 I CB -0.305 37.752 38.000 0.096 0.000 1.040 354 I HN 0.393 nan 8.210 nan 0.000 0.405 355 Q N 0.077 120.020 119.800 0.239 0.000 2.124 355 Q HA -0.257 4.081 4.340 -0.002 0.000 0.202 355 Q C 2.133 178.252 176.000 0.198 0.000 0.977 355 Q CA 1.436 57.410 55.803 0.286 0.000 0.850 355 Q CB -0.481 28.382 28.738 0.208 0.000 0.901 355 Q HN 0.443 nan 8.270 nan 0.000 0.429 356 Q N 0.895 120.741 119.800 0.076 0.000 2.167 356 Q HA -0.124 4.214 4.340 -0.002 0.000 0.202 356 Q C 1.694 177.690 176.000 -0.008 0.000 0.970 356 Q CA 1.194 57.012 55.803 0.024 0.000 0.855 356 Q CB 0.070 28.800 28.738 -0.013 0.000 0.911 356 Q HN 0.232 nan 8.270 nan 0.000 0.438 357 E N -0.661 119.477 120.200 -0.104 0.000 2.106 357 E HA -0.129 4.219 4.350 -0.002 0.000 0.192 357 E C 1.756 178.428 176.600 0.120 0.000 0.984 357 E CA 0.739 57.085 56.400 -0.090 0.000 0.806 357 E CB -0.299 29.189 29.700 -0.354 0.000 0.750 357 E HN 0.392 nan 8.360 nan 0.000 0.458 358 F N 2.025 122.096 119.950 0.201 0.000 2.134 358 F HA -0.158 4.368 4.527 -0.003 0.000 0.299 358 F C 2.170 177.977 175.800 0.011 0.000 1.097 358 F CA 1.025 59.098 58.000 0.122 0.000 1.264 358 F CB -0.466 38.602 39.000 0.112 0.000 1.001 358 F HN 0.025 nan 8.300 nan 0.000 0.479 359 N N 0.141 118.955 118.700 0.190 0.000 2.104 359 N HA -0.208 4.530 4.740 -0.002 0.000 0.190 359 N C 2.026 177.555 175.510 0.032 0.000 1.024 359 N CA 1.229 54.329 53.050 0.084 0.000 0.853 359 N CB -0.566 37.958 38.487 0.061 0.000 1.008 359 N HN 0.283 nan 8.380 nan 0.000 0.424 360 R N 0.618 121.137 120.500 0.031 0.000 2.070 360 R HA -0.093 4.246 4.340 -0.002 0.000 0.233 360 R C 2.177 178.457 176.300 -0.034 0.000 1.137 360 R CA 1.077 57.178 56.100 0.003 0.000 0.945 360 R CB -0.497 29.810 30.300 0.012 0.000 0.845 360 R HN 0.131 nan 8.270 nan 0.000 0.430 361 L N 1.508 122.700 121.223 -0.051 0.000 2.012 361 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 361 L C 2.649 179.399 176.870 -0.200 0.000 1.073 361 L CA 1.827 56.533 54.840 -0.222 0.000 0.748 361 L CB -0.613 41.105 42.059 -0.569 0.000 0.891 361 L HN 0.178 nan 8.230 nan 0.000 0.431 362 R N -0.033 120.392 120.500 -0.125 0.000 2.083 362 R HA -0.172 4.167 4.340 -0.002 0.000 0.237 362 R C 1.206 177.446 176.300 -0.099 0.000 1.137 362 R CA 1.216 57.250 56.100 -0.110 0.000 0.951 362 R CB -0.299 29.965 30.300 -0.060 0.000 0.851 362 R HN 0.598 nan 8.270 nan 0.000 0.434 366 I N 0.099 120.604 120.570 -0.108 0.000 3.196 366 I HA 0.056 4.225 4.170 -0.002 0.000 0.248 366 I C 1.537 177.633 176.117 -0.034 0.000 1.105 366 I CA 0.501 61.757 61.300 -0.073 0.000 1.482 366 I CB 0.104 38.045 38.000 -0.099 0.000 1.400 366 I HN 0.044 nan 8.210 nan 0.000 0.464 367 D N 1.433 121.808 120.400 -0.042 0.000 2.117 367 D HA -0.110 4.528 4.640 -0.002 0.000 0.197 367 D C 1.248 177.537 176.300 -0.018 0.000 0.987 367 D CA 1.256 55.240 54.000 -0.026 0.000 0.829 367 D CB -0.086 40.697 40.800 -0.028 0.000 0.961 367 D HN 0.069 nan 8.370 nan 0.000 0.460 368 K N 0.980 121.364 120.400 -0.028 0.000 2.675 368 K HA 0.107 4.426 4.320 -0.002 0.000 0.213 368 K C 1.102 177.686 176.600 -0.027 0.000 1.074 368 K CA -0.131 56.142 56.287 -0.024 0.000 1.172 368 K CB 0.466 32.947 32.500 -0.030 0.000 0.927 368 K HN 0.281 nan 8.250 nan 0.000 0.471 369 E N 1.168 121.364 120.200 -0.007 0.000 2.130 369 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 369 E C 1.311 177.905 176.600 -0.009 0.000 0.998 369 E CA 1.784 58.193 56.400 0.015 0.000 0.806 369 E CB 0.277 30.030 29.700 0.088 0.000 0.738 369 E HN 0.280 nan 8.360 nan 0.000 0.459 370 S N -0.302 115.398 115.700 0.000 0.000 2.474 370 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 370 S C 1.175 175.775 174.600 0.001 0.000 0.997 370 S CA 1.023 59.224 58.200 0.002 0.000 0.949 370 S CB -0.055 63.149 63.200 0.007 0.000 0.766 370 S HN 0.313 nan 8.310 nan 0.000 0.517 371 E N 0.467 120.663 120.200 -0.006 0.000 2.558 371 E HA 0.357 4.705 4.350 -0.002 0.000 0.205 371 E C -0.579 176.023 176.600 0.004 0.000 1.006 371 E CA -0.355 56.047 56.400 0.004 0.000 0.961 371 E CB 0.321 30.023 29.700 0.003 0.000 1.044 371 E HN 0.460 nan 8.360 nan 0.000 0.465 372 L N 2.090 123.298 121.223 -0.025 0.000 2.525 372 L HA 0.035 4.374 4.340 -0.002 0.000 0.278 372 L C 0.208 177.148 176.870 0.118 0.000 1.218 372 L CA 0.859 55.668 54.840 -0.052 0.000 0.878 372 L CB 0.300 42.210 42.059 -0.248 0.000 1.127 372 L HN -0.062 nan 8.230 nan 0.000 0.492 373 K N 3.724 124.244 120.400 0.200 0.000 2.578 373 K HA 0.131 4.450 4.320 -0.002 0.000 0.250 373 K C 0.232 177.122 176.600 0.483 0.000 0.955 373 K CA -0.588 55.886 56.287 0.312 0.000 0.825 373 K CB 1.749 34.364 32.500 0.192 0.000 1.151 373 K HN 0.321 nan 8.250 nan 0.000 0.432 374 F N 2.848 123.082 119.950 0.474 0.000 2.091 374 F HA -0.274 4.251 4.527 -0.002 0.000 0.299 374 F C 1.349 177.366 175.800 0.361 0.000 1.103 374 F CA 2.022 60.270 58.000 0.412 0.000 1.228 374 F CB 0.316 39.341 39.000 0.042 0.000 0.984 374 F HN 0.632 nan 8.300 nan 0.000 0.477 375 D N -0.095 120.557 120.400 0.419 0.000 2.310 375 D HA -0.117 4.521 4.640 -0.002 0.000 0.212 375 D C 2.117 178.519 176.300 0.169 0.000 0.965 375 D CA 0.808 54.979 54.000 0.285 0.000 0.879 375 D CB -0.183 40.761 40.800 0.240 0.000 0.921 375 D HN 0.397 nan 8.370 nan 0.000 0.510 376 E N -0.174 120.121 120.200 0.157 0.000 2.099 376 E HA 0.005 4.353 4.350 -0.002 0.000 0.191 376 E C 2.427 179.055 176.600 0.046 0.000 0.962 376 E CA 0.137 56.593 56.400 0.093 0.000 0.826 376 E CB -0.299 29.451 29.700 0.084 0.000 0.788 376 E HN 0.080 nan 8.360 nan 0.000 0.461 377 V N 0.887 120.829 119.914 0.046 0.000 2.282 377 V HA -0.230 3.888 4.120 -0.002 0.000 0.249 377 V C 1.734 177.679 176.094 -0.248 0.000 1.057 377 V CA 1.638 63.876 62.300 -0.104 0.000 1.032 377 V CB -0.507 31.252 31.823 -0.106 0.000 0.645 377 V HN 0.144 nan 8.190 nan 0.000 0.447 378 F N -0.513 119.330 119.950 -0.178 0.000 2.664 378 F HA 0.302 4.828 4.527 -0.003 0.000 0.301 378 F C 1.213 176.946 175.800 -0.112 0.000 1.126 378 F CA -0.371 57.498 58.000 -0.218 0.000 1.373 378 F CB -0.284 38.353 39.000 -0.605 0.000 1.042 378 F HN -0.067 nan 8.300 nan 0.000 0.535 379 R N 2.387 122.919 120.500 0.054 0.000 2.502 379 R HA -0.050 4.289 4.340 -0.002 0.000 0.292 379 R C 0.469 176.782 176.300 0.022 0.000 0.998 379 R CA 0.042 56.174 56.100 0.052 0.000 1.056 379 R CB 0.175 30.499 30.300 0.039 0.000 0.939 379 R HN 0.274 nan 8.270 nan 0.000 0.411 380 E N 3.123 123.344 120.200 0.034 0.000 2.415 380 E HA -0.068 4.281 4.350 -0.002 0.000 0.263 380 E C -0.676 175.920 176.600 -0.007 0.000 0.995 380 E CA 0.033 56.438 56.400 0.007 0.000 0.915 380 E CB 0.773 30.486 29.700 0.021 0.000 0.951 380 E HN 0.560 nan 8.360 nan 0.000 0.449 381 S N 3.177 118.859 115.700 -0.030 0.000 2.558 381 S HA -0.106 4.363 4.470 -0.002 0.000 0.288 381 S C 0.861 175.451 174.600 -0.017 0.000 1.318 381 S CA 0.196 58.382 58.200 -0.023 0.000 1.056 381 S CB 0.837 64.020 63.200 -0.027 0.000 0.853 381 S HN 0.727 nan 8.310 nan 0.000 0.505 382 D N 2.719 123.113 120.400 -0.010 0.000 2.182 382 D HA -0.071 4.567 4.640 -0.002 0.000 0.201 382 D C 0.841 177.128 176.300 -0.022 0.000 0.986 382 D CA 1.336 55.330 54.000 -0.010 0.000 0.847 382 D CB -0.048 40.748 40.800 -0.006 0.000 0.942 382 D HN 0.598 nan 8.370 nan 0.000 0.467 383 T N 0.000 114.534 114.554 -0.033 0.000 3.816 383 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 383 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 383 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658