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 3oti_1_A DATA FIRST_RESID -3 DATA SEQUENCE RHMRVLFVSS PGIGHLFPLI QLAWGFRTAG HDVLIAVAEH ADRAAAAGLE DATA SEQUENCE VVDVAPDYSA VKVFEQVAKD NPRFAETVAT RPAIDLEEWG VQIAAVNRPL DATA SEQUENCE VDGTMALVDD YRPDLVVYEQ GATVGLLAAD RAGVPAVQRN QSAWRTRGMH DATA SEQUENCE RSIASFLTDL MDKHQVSLPE PVATIESFPP SLLLEAEPEG WFMRWVPYGG DATA SEQUENCE GAVLGDRLPP VPARPEVAIT MGTIELQAFG IGAVEPIIAA AGEVDADFVL DATA SEQUENCE ALGDLDISPL GTLPRNVRAV GWTPLHTLLR TCTAVVHHGG GGTVMTAIDA DATA SEQUENCE GIPQLLAPDP RDQFQHTARE AVSRRGIGLV STSDKVDADL LRRLIGDESL DATA SEQUENCE RTAAREVREE MVALPTPAET VRRIVERIS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.462 176.300 0.270 0.000 0.893 -3 R CA 0.000 56.199 56.100 0.166 0.000 0.921 -3 R CB 0.000 30.382 30.300 0.136 0.000 0.687 -2 H N 2.457 121.620 119.070 0.155 0.000 2.819 -2 H HA 0.491 4.987 4.556 -0.099 0.000 0.303 -2 H C -0.088 175.390 175.328 0.248 0.000 1.058 -2 H CA 0.572 56.743 56.048 0.205 0.000 1.471 -2 H CB 0.414 30.225 29.762 0.081 0.000 1.480 -2 H HN -0.030 nan 8.280 nan 0.000 0.517 -1 M N 4.247 123.814 119.600 -0.054 0.000 2.664 -1 M HA 0.424 4.844 4.480 -0.099 0.000 0.314 -1 M C -0.201 175.961 176.300 -0.229 0.000 1.200 -1 M CA -0.867 54.350 55.300 -0.138 0.000 0.916 -1 M CB 2.284 34.759 32.600 -0.208 0.000 1.717 -1 M HN 0.562 nan 8.290 nan 0.000 0.470 0 R N 0.991 121.380 120.500 -0.184 0.000 2.229 0 R HA 0.567 4.848 4.340 -0.099 0.000 0.328 0 R C -1.388 174.822 176.300 -0.150 0.000 1.009 0 R CA -0.449 55.535 56.100 -0.194 0.000 0.864 0 R CB 1.069 31.046 30.300 -0.538 0.000 1.085 0 R HN 0.403 nan 8.270 nan 0.000 0.453 1 V N 5.213 125.129 119.914 0.003 0.000 2.409 1 V HA 0.288 4.348 4.120 -0.099 0.000 0.291 1 V C -0.622 175.516 176.094 0.073 0.000 1.020 1 V CA -0.916 61.297 62.300 -0.145 0.000 0.848 1 V CB 1.613 33.181 31.823 -0.424 0.000 0.990 1 V HN 0.497 nan 8.190 nan 0.000 0.430 2 L N 5.727 126.928 121.223 -0.036 0.000 2.282 2 L HA 0.636 4.916 4.340 -0.099 0.000 0.288 2 L C -0.925 175.815 176.870 -0.217 0.000 1.033 2 L CA 0.189 55.045 54.840 0.027 0.000 0.807 2 L CB 0.771 42.881 42.059 0.085 0.000 1.209 2 L HN 0.464 nan 8.230 nan 0.000 0.423 3 F N 4.829 124.753 119.950 -0.044 0.000 2.415 3 F HA 0.558 5.025 4.527 -0.101 0.000 0.348 3 F C -0.050 175.737 175.800 -0.021 0.000 1.119 3 F CA -0.627 57.354 58.000 -0.032 0.000 1.069 3 F CB 1.660 40.637 39.000 -0.039 0.000 1.124 3 F HN 0.104 nan 8.300 nan 0.000 0.472 4 V N 2.757 122.742 119.914 0.119 0.000 2.448 4 V HA 0.514 4.574 4.120 -0.099 0.000 0.295 4 V C -0.465 175.684 176.094 0.091 0.000 1.025 4 V CA -0.548 61.795 62.300 0.073 0.000 0.859 4 V CB 1.740 33.577 31.823 0.023 0.000 0.988 4 V HN 0.748 nan 8.190 nan 0.000 0.431 5 S N 3.139 118.863 115.700 0.041 0.000 2.521 5 S HA 0.594 5.004 4.470 -0.099 0.000 0.295 5 S C -0.008 174.542 174.600 -0.083 0.000 1.098 5 S CA -0.449 57.764 58.200 0.021 0.000 0.999 5 S CB 1.743 64.979 63.200 0.060 0.000 1.034 5 S HN 0.739 nan 8.310 nan 0.000 0.483 6 S N 3.857 119.436 115.700 -0.202 0.000 2.572 6 S HA 0.215 4.625 4.470 -0.099 0.000 0.267 6 S C -2.464 172.013 174.600 -0.206 0.000 1.361 6 S CA -0.451 57.541 58.200 -0.347 0.000 1.009 6 S CB 0.001 62.685 63.200 -0.861 0.000 0.888 6 S HN 0.607 nan 8.310 nan 0.000 0.553 7 P HA 0.322 nan 4.420 nan 0.000 0.231 7 P C -0.426 176.979 177.300 0.175 0.000 1.811 7 P CA 0.052 63.073 63.100 -0.132 0.000 1.051 7 P CB -0.139 31.199 31.700 -0.604 0.000 1.951 8 G N 0.568 109.521 108.800 0.256 0.000 2.746 8 G HA2 0.318 4.218 3.960 -0.099 0.000 0.297 8 G HA3 0.318 4.218 3.960 -0.099 0.000 0.297 8 G C 0.441 175.288 174.900 -0.088 0.000 1.426 8 G CA -0.542 44.678 45.100 0.199 0.000 0.989 8 G HN 0.134 nan 8.290 nan 0.000 0.520 9 I N 1.362 121.656 120.570 -0.461 0.000 2.286 9 I HA -0.085 4.026 4.170 -0.099 0.000 0.248 9 I C 2.772 178.637 176.117 -0.420 0.000 1.115 9 I CA 1.708 62.605 61.300 -0.672 0.000 1.392 9 I CB 0.067 37.569 38.000 -0.831 0.000 1.065 9 I HN 0.629 nan 8.210 nan 0.000 0.418 10 G N -0.409 108.283 108.800 -0.180 0.000 2.471 10 G HA2 -0.200 3.700 3.960 -0.099 0.000 0.219 10 G HA3 -0.200 3.700 3.960 -0.099 0.000 0.219 10 G C 1.499 176.403 174.900 0.007 0.000 1.125 10 G CA 0.472 45.553 45.100 -0.031 0.000 0.775 10 G HN 0.383 nan 8.290 nan 0.000 0.548 11 H N -0.626 118.471 119.070 0.044 0.000 2.372 11 H HA 0.054 4.555 4.556 -0.092 0.000 0.301 11 H C 2.428 177.810 175.328 0.089 0.000 1.065 11 H CA 1.207 57.299 56.048 0.074 0.000 1.364 11 H CB -0.080 29.706 29.762 0.040 0.000 1.406 11 H HN 0.360 nan 8.280 nan 0.000 0.521 12 L N 0.017 121.340 121.223 0.167 0.000 2.068 12 L HA -0.056 4.225 4.340 -0.099 0.000 0.204 12 L C 1.993 179.020 176.870 0.261 0.000 1.076 12 L CA 1.183 56.114 54.840 0.152 0.000 0.753 12 L CB -0.678 41.425 42.059 0.073 0.000 0.910 12 L HN -0.081 nan 8.230 nan 0.000 0.439 13 F N 0.776 120.790 119.950 0.107 0.000 2.161 13 F HA -0.031 4.431 4.527 -0.109 0.000 0.300 13 F C -0.354 175.459 175.800 0.023 0.000 1.089 13 F CA 0.580 58.650 58.000 0.116 0.000 1.282 13 F CB -2.518 36.628 39.000 0.243 0.000 1.010 13 F HN 0.224 nan 8.300 nan 0.000 0.485 14 P HA -0.065 nan 4.420 nan 0.000 0.239 14 P C 1.535 178.881 177.300 0.077 0.000 1.184 14 P CA 1.087 64.299 63.100 0.186 0.000 0.760 14 P CB -0.147 31.773 31.700 0.367 0.000 0.884 15 L N -1.958 119.297 121.223 0.054 0.000 2.554 15 L HA 0.047 4.328 4.340 -0.099 0.000 0.225 15 L C 1.883 178.611 176.870 -0.236 0.000 1.104 15 L CA 0.123 54.974 54.840 0.019 0.000 0.866 15 L CB -0.354 41.778 42.059 0.122 0.000 1.047 15 L HN -0.063 nan 8.230 nan 0.000 0.468 16 I N -0.053 120.272 120.570 -0.408 0.000 2.252 16 I HA -0.204 3.907 4.170 -0.099 0.000 0.245 16 I C 2.549 178.120 176.117 -0.910 0.000 1.102 16 I CA 1.230 62.023 61.300 -0.844 0.000 1.385 16 I CB -0.876 36.332 38.000 -1.319 0.000 1.064 16 I HN 0.372 nan 8.210 nan 0.000 0.414 17 Q N 0.576 120.003 119.800 -0.622 0.000 2.135 17 Q HA -0.133 4.147 4.340 -0.099 0.000 0.204 17 Q C 2.443 178.375 176.000 -0.113 0.000 0.981 17 Q CA 1.315 56.919 55.803 -0.332 0.000 0.856 17 Q CB -0.401 28.206 28.738 -0.218 0.000 0.902 17 Q HN 0.514 nan 8.270 nan 0.000 0.425 18 L N -0.072 121.114 121.223 -0.062 0.000 2.109 18 L HA -0.114 4.167 4.340 -0.099 0.000 0.207 18 L C 2.461 179.451 176.870 0.199 0.000 1.086 18 L CA 0.897 55.847 54.840 0.183 0.000 0.760 18 L CB -0.569 41.726 42.059 0.394 0.000 0.910 18 L HN 0.112 nan 8.230 nan 0.000 0.437 19 A N -0.431 122.177 122.820 -0.352 0.000 1.877 19 A HA -0.215 4.046 4.320 -0.099 0.000 0.216 19 A C 1.939 179.504 177.584 -0.032 0.000 1.186 19 A CA 1.276 52.903 52.037 -0.683 0.000 0.620 19 A CB -0.839 17.468 19.000 -1.154 0.000 0.822 19 A HN 0.458 nan 8.150 nan 0.000 0.443 20 W N -0.038 121.150 121.300 -0.187 0.000 2.335 20 W HA -0.099 4.503 4.660 -0.096 0.000 0.311 20 W C 2.569 179.075 176.519 -0.022 0.000 1.213 20 W CA 0.788 58.071 57.345 -0.103 0.000 1.274 20 W CB -1.507 27.869 29.460 -0.139 0.000 1.148 20 W HN 0.390 nan 8.180 nan 0.000 0.498 21 G N -0.575 108.358 108.800 0.222 0.000 2.446 21 G HA2 -0.294 3.606 3.960 -0.099 0.000 0.217 21 G HA3 -0.294 3.606 3.960 -0.099 0.000 0.217 21 G C 1.490 176.428 174.900 0.064 0.000 1.168 21 G CA 0.972 46.123 45.100 0.085 0.000 0.771 21 G HN 0.166 nan 8.290 nan 0.000 0.551 22 F N 0.491 120.565 119.950 0.206 0.000 2.186 22 F HA 0.086 4.552 4.527 -0.101 0.000 0.299 22 F C 2.727 178.685 175.800 0.262 0.000 1.090 22 F CA 1.303 59.472 58.000 0.282 0.000 1.307 22 F CB -0.081 39.117 39.000 0.330 0.000 1.019 22 F HN 0.017 nan 8.300 nan 0.000 0.489 23 R N 0.751 121.461 120.500 0.351 0.000 2.075 23 R HA -0.119 4.162 4.340 -0.099 0.000 0.232 23 R C 2.187 178.563 176.300 0.126 0.000 1.126 23 R CA 2.149 58.386 56.100 0.228 0.000 0.963 23 R CB -1.288 29.122 30.300 0.182 0.000 0.858 23 R HN 0.323 nan 8.270 nan 0.000 0.435 24 T N -2.684 111.922 114.554 0.088 0.000 3.072 24 T HA 0.102 4.392 4.350 -0.099 0.000 0.266 24 T C 1.498 176.203 174.700 0.008 0.000 1.127 24 T CA 0.740 62.852 62.100 0.019 0.000 1.107 24 T CB -0.100 68.760 68.868 -0.013 0.000 0.910 24 T HN 0.210 nan 8.240 nan 0.000 0.513 25 A N 0.461 123.302 122.820 0.035 0.000 2.337 25 A HA 0.656 4.916 4.320 -0.099 0.000 0.227 25 A C 1.905 179.393 177.584 -0.161 0.000 1.259 25 A CA 0.280 52.308 52.037 -0.014 0.000 0.870 25 A CB -0.992 18.039 19.000 0.052 0.000 0.927 25 A HN 1.194 nan 8.150 nan 0.000 0.497 26 G N -1.155 107.591 108.800 -0.090 0.000 2.175 26 G HA2 -0.199 3.701 3.960 -0.099 0.000 0.244 26 G HA3 -0.199 3.701 3.960 -0.099 0.000 0.244 26 G C 0.136 174.977 174.900 -0.099 0.000 0.982 26 G CA 0.202 45.239 45.100 -0.106 0.000 0.641 26 G HN 0.655 nan 8.290 nan 0.000 0.527 27 H N 0.644 119.797 119.070 0.139 0.000 2.505 27 H HA 0.427 4.924 4.556 -0.100 0.000 0.355 27 H C -0.350 175.030 175.328 0.087 0.000 1.179 27 H CA -0.152 55.891 56.048 -0.009 0.000 1.343 27 H CB 1.168 30.989 29.762 0.097 0.000 1.501 27 H HN 0.234 nan 8.280 nan 0.000 0.569 28 D N 1.691 122.174 120.400 0.139 0.000 2.351 28 D HA 0.181 4.761 4.640 -0.099 0.000 0.251 28 D C -0.506 175.966 176.300 0.287 0.000 1.137 28 D CA -0.257 53.890 54.000 0.244 0.000 0.879 28 D CB 0.649 41.607 40.800 0.262 0.000 1.181 28 D HN 0.330 nan 8.370 nan 0.000 0.448 29 V N 2.013 122.097 119.914 0.284 0.000 2.789 29 V HA 0.790 4.850 4.120 -0.099 0.000 0.311 29 V C -1.325 174.873 176.094 0.174 0.000 1.073 29 V CA -0.950 61.527 62.300 0.295 0.000 0.921 29 V CB 1.754 33.737 31.823 0.267 0.000 1.009 29 V HN 0.409 nan 8.190 nan 0.000 0.426 30 L N 4.705 126.005 121.223 0.128 0.000 2.455 30 L HA 0.725 5.005 4.340 -0.099 0.000 0.264 30 L C -0.975 175.900 176.870 0.009 0.000 0.968 30 L CA -0.324 54.458 54.840 -0.097 0.000 0.827 30 L CB 1.976 43.676 42.059 -0.598 0.000 1.317 30 L HN 0.791 nan 8.230 nan 0.000 0.407 31 I N 3.996 124.553 120.570 -0.022 0.000 2.359 31 I HA 0.676 4.786 4.170 -0.099 0.000 0.294 31 I C 0.051 176.151 176.117 -0.027 0.000 0.987 31 I CA -0.624 60.689 61.300 0.022 0.000 1.225 31 I CB 1.845 39.839 38.000 -0.010 0.000 1.366 31 I HN 0.789 nan 8.210 nan 0.000 0.466 32 A N 6.521 129.336 122.820 -0.009 0.000 2.271 32 A HA 0.786 5.047 4.320 -0.099 0.000 0.317 32 A C -0.720 176.843 177.584 -0.035 0.000 1.245 32 A CA -0.438 51.575 52.037 -0.040 0.000 0.857 32 A CB 1.329 20.299 19.000 -0.050 0.000 1.175 32 A HN 0.543 nan 8.150 nan 0.000 0.512 33 V N 1.113 120.993 119.914 -0.056 0.000 3.253 33 V HA 0.888 4.949 4.120 -0.099 0.000 0.300 33 V C -0.692 175.330 176.094 -0.120 0.000 1.398 33 V CA 0.152 62.407 62.300 -0.075 0.000 1.067 33 V CB 2.244 34.053 31.823 -0.024 0.000 1.102 33 V HN 1.797 nan 8.190 nan 0.000 0.455 34 A N 0.864 123.566 122.820 -0.197 0.000 2.485 34 A HA 0.845 5.106 4.320 -0.099 0.000 0.292 34 A C 0.449 177.885 177.584 -0.248 0.000 1.147 34 A CA 0.538 52.430 52.037 -0.241 0.000 0.750 34 A CB 1.622 20.383 19.000 -0.398 0.000 1.331 34 A HN 1.523 nan 8.150 nan 0.000 0.419 35 E N -1.274 118.795 120.200 -0.218 0.000 5.171 35 E HA -0.292 3.999 4.350 -0.099 0.000 0.184 35 E C 0.020 176.317 176.600 -0.506 0.000 1.101 35 E CA 2.062 58.260 56.400 -0.338 0.000 2.026 35 E CB -1.046 28.420 29.700 -0.390 0.000 1.810 35 E HN 0.798 nan 8.360 nan 0.000 0.414 36 H N -1.744 117.282 119.070 -0.073 0.000 2.467 36 H HA 0.484 4.983 4.556 -0.095 0.000 0.275 36 H C 1.163 176.459 175.328 -0.053 0.000 1.131 36 H CA 0.551 56.556 56.048 -0.073 0.000 0.989 36 H CB 0.665 30.370 29.762 -0.095 0.000 1.696 36 H HN 0.305 nan 8.280 nan 0.000 0.574 37 A N 0.622 123.445 122.820 0.005 0.000 1.972 37 A HA -0.165 4.096 4.320 -0.099 0.000 0.219 37 A C 1.885 179.480 177.584 0.018 0.000 1.169 37 A CA 1.516 53.556 52.037 0.006 0.000 0.635 37 A CB 0.023 19.010 19.000 -0.022 0.000 0.810 37 A HN 0.207 nan 8.150 nan 0.000 0.446 38 D N -0.460 119.946 120.400 0.011 0.000 2.144 38 D HA -0.110 4.470 4.640 -0.099 0.000 0.199 38 D C 2.141 178.457 176.300 0.027 0.000 0.984 38 D CA 0.843 54.849 54.000 0.011 0.000 0.834 38 D CB -0.314 40.483 40.800 -0.006 0.000 0.955 38 D HN 0.405 nan 8.370 nan 0.000 0.465 39 R N 0.605 121.130 120.500 0.041 0.000 2.092 39 R HA 0.011 4.291 4.340 -0.099 0.000 0.231 39 R C 2.207 178.594 176.300 0.145 0.000 1.119 39 R CA 0.976 57.119 56.100 0.072 0.000 0.970 39 R CB -0.246 30.086 30.300 0.053 0.000 0.864 39 R HN 0.096 nan 8.270 nan 0.000 0.440 40 A N 1.352 124.239 122.820 0.112 0.000 1.898 40 A HA -0.070 4.191 4.320 -0.099 0.000 0.216 40 A C 2.370 179.986 177.584 0.054 0.000 1.181 40 A CA 1.593 53.678 52.037 0.081 0.000 0.620 40 A CB -0.470 18.554 19.000 0.039 0.000 0.819 40 A HN 0.359 nan 8.150 nan 0.000 0.442 41 A N -0.250 122.599 122.820 0.048 0.000 2.019 41 A HA 0.207 4.468 4.320 -0.099 0.000 0.219 41 A C 2.255 179.882 177.584 0.070 0.000 1.164 41 A CA 1.719 53.783 52.037 0.044 0.000 0.644 41 A CB -0.739 18.278 19.000 0.029 0.000 0.805 41 A HN 1.083 nan 8.150 nan 0.000 0.449 42 A N -0.838 122.034 122.820 0.086 0.000 2.235 42 A HA 0.449 4.710 4.320 -0.099 0.000 0.208 42 A C 1.853 179.551 177.584 0.190 0.000 1.172 42 A CA 1.059 53.164 52.037 0.112 0.000 0.786 42 A CB -0.532 18.518 19.000 0.083 0.000 0.804 42 A HN 0.931 nan 8.150 nan 0.000 0.479 43 A N -1.622 121.309 122.820 0.186 0.000 2.307 43 A HA 0.451 4.711 4.320 -0.099 0.000 0.218 43 A C 1.590 179.351 177.584 0.296 0.000 1.228 43 A CA 0.920 53.095 52.037 0.231 0.000 0.857 43 A CB -0.705 18.212 19.000 -0.139 0.000 0.897 43 A HN 1.706 nan 8.150 nan 0.000 0.495 44 G N -1.326 107.584 108.800 0.184 0.000 2.141 44 G HA2 -0.187 3.713 3.960 -0.099 0.000 0.242 44 G HA3 -0.187 3.713 3.960 -0.099 0.000 0.242 44 G C -0.037 174.934 174.900 0.117 0.000 0.982 44 G CA 0.383 45.569 45.100 0.143 0.000 0.662 44 G HN 0.445 nan 8.290 nan 0.000 0.527 45 L N -0.440 120.839 121.223 0.093 0.000 2.303 45 L HA 0.691 4.971 4.340 -0.099 0.000 0.266 45 L C 0.409 177.293 176.870 0.024 0.000 1.011 45 L CA -1.191 53.682 54.840 0.054 0.000 0.818 45 L CB 1.490 43.554 42.059 0.008 0.000 1.326 45 L HN 0.103 nan 8.230 nan 0.000 0.435 46 E N 0.338 120.544 120.200 0.011 0.000 2.266 46 E HA 0.527 4.817 4.350 -0.099 0.000 0.277 46 E C -1.335 175.245 176.600 -0.034 0.000 1.018 46 E CA -0.460 55.935 56.400 -0.007 0.000 0.840 46 E CB 2.061 31.756 29.700 -0.009 0.000 1.082 46 E HN 0.167 nan 8.360 nan 0.000 0.395 47 V N 2.537 122.429 119.914 -0.037 0.000 2.841 47 V HA 0.340 4.400 4.120 -0.099 0.000 0.310 47 V C -0.638 175.423 176.094 -0.055 0.000 1.090 47 V CA -0.960 61.314 62.300 -0.045 0.000 0.930 47 V CB 2.087 33.896 31.823 -0.023 0.000 1.014 47 V HN 0.377 nan 8.190 nan 0.000 0.425 48 V N 2.212 122.084 119.914 -0.070 0.000 2.417 48 V HA 0.398 4.458 4.120 -0.099 0.000 0.291 48 V C -0.473 175.588 176.094 -0.055 0.000 1.024 48 V CA -0.431 61.831 62.300 -0.064 0.000 0.861 48 V CB 1.883 33.656 31.823 -0.082 0.000 0.985 48 V HN 0.953 nan 8.190 nan 0.000 0.436 49 D N 3.889 124.261 120.400 -0.046 0.000 2.352 49 D HA 0.108 4.688 4.640 -0.099 0.000 0.245 49 D C 0.925 177.196 176.300 -0.049 0.000 1.224 49 D CA -0.208 53.762 54.000 -0.050 0.000 0.879 49 D CB 1.707 42.482 40.800 -0.041 0.000 1.057 49 D HN 0.416 nan 8.370 nan 0.000 0.491 50 V N 1.972 121.849 119.914 -0.063 0.000 3.573 50 V HA 0.417 4.477 4.120 -0.099 0.000 0.270 50 V C 0.730 176.801 176.094 -0.038 0.000 1.221 50 V CA 0.505 62.772 62.300 -0.055 0.000 1.163 50 V CB -0.691 31.090 31.823 -0.069 0.000 0.847 50 V HN 0.564 nan 8.190 nan 0.000 0.468 51 A N 0.396 123.197 122.820 -0.032 0.000 3.158 51 A HA 0.713 4.973 4.320 -0.099 0.000 0.302 51 A C -2.990 174.620 177.584 0.045 0.000 1.162 51 A CA -1.064 50.990 52.037 0.028 0.000 0.824 51 A CB 0.444 19.502 19.000 0.096 0.000 1.322 51 A HN 0.309 nan 8.150 nan 0.000 0.510 52 P HA 0.251 nan 4.420 nan 0.000 0.266 52 P C -0.117 177.196 177.300 0.022 0.000 1.195 52 P CA 0.964 64.070 63.100 0.009 0.000 0.768 52 P CB 0.457 32.155 31.700 -0.002 0.000 0.838 53 D N -1.547 118.858 120.400 0.009 0.000 2.946 53 D HA -0.243 4.338 4.640 -0.099 0.000 0.202 53 D C 0.020 176.323 176.300 0.004 0.000 1.068 53 D CA 0.821 54.817 54.000 -0.006 0.000 1.011 53 D CB -1.993 38.794 40.800 -0.021 0.000 1.105 53 D HN 0.481 nan 8.370 nan 0.000 0.425 54 Y N 1.409 121.652 120.300 -0.096 0.000 2.811 54 Y HA 0.101 4.591 4.550 -0.100 0.000 0.334 54 Y C 0.577 176.390 175.900 -0.145 0.000 1.247 54 Y CA 1.137 59.169 58.100 -0.113 0.000 1.526 54 Y CB 0.614 39.006 38.460 -0.113 0.000 1.284 54 Y HN -0.051 nan 8.280 nan 0.000 0.586 55 S N 5.024 120.507 115.700 -0.362 0.000 2.779 55 S HA 0.582 4.992 4.470 -0.099 0.000 0.293 55 S C 0.354 174.699 174.600 -0.425 0.000 1.150 55 S CA -0.247 57.805 58.200 -0.246 0.000 1.057 55 S CB 0.879 63.949 63.200 -0.217 0.000 1.021 55 S HN 0.997 nan 8.310 nan 0.000 0.485 56 A N 4.576 127.263 122.820 -0.221 0.000 1.902 56 A HA 0.018 4.278 4.320 -0.099 0.000 0.217 56 A C 1.941 178.916 177.584 -1.014 0.000 1.181 56 A CA 1.941 53.689 52.037 -0.480 0.000 0.623 56 A CB -0.899 17.909 19.000 -0.322 0.000 0.818 56 A HN 0.850 nan 8.150 nan 0.000 0.443 57 V N 0.091 119.619 119.914 -0.643 0.000 2.407 57 V HA -0.260 3.800 4.120 -0.099 0.000 0.248 57 V C 2.408 178.311 176.094 -0.319 0.000 1.055 57 V CA 2.303 64.316 62.300 -0.479 0.000 1.049 57 V CB -0.627 31.084 31.823 -0.186 0.000 0.662 57 V HN 0.547 nan 8.190 nan 0.000 0.455 58 K N -0.392 119.829 120.400 -0.299 0.000 2.097 58 K HA -0.088 4.172 4.320 -0.099 0.000 0.205 58 K C 2.065 178.538 176.600 -0.210 0.000 1.050 58 K CA 1.111 57.270 56.287 -0.213 0.000 0.938 58 K CB -0.281 32.091 32.500 -0.214 0.000 0.718 58 K HN 0.334 nan 8.250 nan 0.000 0.442 59 V N 1.174 120.893 119.914 -0.325 0.000 2.343 59 V HA -0.241 3.820 4.120 -0.099 0.000 0.247 59 V C 2.051 178.162 176.094 0.028 0.000 1.051 59 V CA 1.662 63.840 62.300 -0.202 0.000 1.036 59 V CB -0.555 31.111 31.823 -0.261 0.000 0.654 59 V HN 0.139 nan 8.190 nan 0.000 0.451 60 F N 0.868 120.785 119.950 -0.054 0.000 2.126 60 F HA -0.142 4.325 4.527 -0.101 0.000 0.299 60 F C 2.481 178.269 175.800 -0.020 0.000 1.096 60 F CA 1.237 59.226 58.000 -0.018 0.000 1.255 60 F CB -1.242 37.738 39.000 -0.035 0.000 0.997 60 F HN 0.280 nan 8.300 nan 0.000 0.479 61 E N -0.429 119.854 120.200 0.139 0.000 2.077 61 E HA -0.270 4.020 4.350 -0.099 0.000 0.193 61 E C 2.131 178.756 176.600 0.041 0.000 0.989 61 E CA 1.301 57.739 56.400 0.063 0.000 0.800 61 E CB -0.239 29.467 29.700 0.010 0.000 0.746 61 E HN 0.250 nan 8.360 nan 0.000 0.452 62 Q N 0.689 120.499 119.800 0.016 0.000 2.079 62 Q HA -0.118 4.162 4.340 -0.099 0.000 0.200 62 Q C 2.078 178.083 176.000 0.010 0.000 0.974 62 Q CA 1.144 56.945 55.803 -0.004 0.000 0.840 62 Q CB -0.134 28.582 28.738 -0.036 0.000 0.898 62 Q HN 0.113 nan 8.270 nan 0.000 0.430 63 V N 0.675 120.610 119.914 0.035 0.000 2.255 63 V HA -0.304 3.756 4.120 -0.099 0.000 0.247 63 V C 2.282 178.405 176.094 0.049 0.000 1.051 63 V CA 1.925 64.238 62.300 0.022 0.000 1.018 63 V CB -1.363 30.493 31.823 0.055 0.000 0.641 63 V HN 0.516 nan 8.190 nan 0.000 0.445 64 A N -0.203 122.672 122.820 0.091 0.000 1.908 64 A HA -0.292 3.969 4.320 -0.099 0.000 0.218 64 A C 2.368 179.989 177.584 0.061 0.000 1.181 64 A CA 2.312 54.407 52.037 0.098 0.000 0.627 64 A CB -0.545 18.513 19.000 0.096 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.445 65 K N -0.694 119.730 120.400 0.040 0.000 2.057 65 K HA -0.196 4.064 4.320 -0.099 0.000 0.207 65 K C 0.741 177.351 176.600 0.017 0.000 1.049 65 K CA 1.775 58.077 56.287 0.024 0.000 0.931 65 K CB -0.208 32.300 32.500 0.013 0.000 0.714 65 K HN 0.328 nan 8.250 nan 0.000 0.440 66 D N 0.322 120.726 120.400 0.008 0.000 2.347 66 D HA 0.006 4.586 4.640 -0.099 0.000 0.213 66 D C -0.140 176.157 176.300 -0.006 0.000 0.985 66 D CA 0.566 54.562 54.000 -0.006 0.000 0.879 66 D CB 0.214 40.999 40.800 -0.023 0.000 0.919 66 D HN 0.199 nan 8.370 nan 0.000 0.526 67 N N 0.651 119.359 118.700 0.012 0.000 2.711 67 N HA 0.091 4.771 4.740 -0.099 0.000 0.263 67 N C -2.178 173.383 175.510 0.085 0.000 1.667 67 N CA -0.770 52.297 53.050 0.029 0.000 0.785 67 N CB 2.278 40.747 38.487 -0.031 0.000 1.231 67 N HN 0.027 nan 8.380 nan 0.000 0.503 68 P HA -0.126 nan 4.420 nan 0.000 0.221 68 P C 1.407 178.733 177.300 0.043 0.000 1.150 68 P CA 0.780 63.909 63.100 0.048 0.000 0.800 68 P CB 0.776 32.494 31.700 0.029 0.000 0.787 69 R N -0.656 119.874 120.500 0.051 0.000 2.057 69 R HA -0.122 4.159 4.340 -0.099 0.000 0.229 69 R C 2.317 178.635 176.300 0.029 0.000 1.136 69 R CA 1.082 57.202 56.100 0.034 0.000 0.952 69 R CB -1.050 29.273 30.300 0.037 0.000 0.848 69 R HN -0.016 nan 8.270 nan 0.000 0.430 70 F N 1.526 121.420 119.950 -0.094 0.000 2.063 70 F HA -0.277 4.189 4.527 -0.101 0.000 0.298 70 F C 2.173 177.877 175.800 -0.160 0.000 1.109 70 F CA 2.080 59.984 58.000 -0.160 0.000 1.212 70 F CB -0.586 38.300 39.000 -0.189 0.000 0.973 70 F HN 0.186 nan 8.300 nan 0.000 0.480 71 A N 0.287 123.114 122.820 0.013 0.000 1.940 71 A HA -0.250 4.011 4.320 -0.099 0.000 0.219 71 A C 2.004 179.521 177.584 -0.112 0.000 1.176 71 A CA 1.896 53.903 52.037 -0.051 0.000 0.631 71 A CB -1.032 18.006 19.000 0.063 0.000 0.814 71 A HN 0.728 nan 8.150 nan 0.000 0.446 72 E N -1.882 118.266 120.200 -0.087 0.000 2.479 72 E HA 0.092 4.382 4.350 -0.099 0.000 0.193 72 E C 0.869 177.407 176.600 -0.103 0.000 1.049 72 E CA 0.904 57.264 56.400 -0.068 0.000 0.870 72 E CB 0.077 29.759 29.700 -0.031 0.000 0.944 72 E HN 0.434 nan 8.360 nan 0.000 0.492 73 T N -0.038 114.407 114.554 -0.182 0.000 3.216 73 T HA 0.056 4.347 4.350 -0.099 0.000 0.167 73 T C 1.723 176.245 174.700 -0.296 0.000 0.905 73 T CA 0.304 62.289 62.100 -0.192 0.000 1.042 73 T CB -0.336 68.437 68.868 -0.157 0.000 1.787 73 T HN -0.055 nan 8.240 nan 0.000 0.355 74 V N 2.468 122.095 119.914 -0.478 0.000 2.324 74 V HA -0.172 3.889 4.120 -0.099 0.000 0.250 74 V C 2.695 178.382 176.094 -0.678 0.000 1.060 74 V CA 2.183 64.101 62.300 -0.637 0.000 1.042 74 V CB -1.105 30.132 31.823 -0.976 0.000 0.650 74 V HN 0.673 nan 8.190 nan 0.000 0.450 75 A N 0.167 122.463 122.820 -0.873 0.000 2.235 75 A HA -0.059 4.202 4.320 -0.099 0.000 0.208 75 A C 2.151 179.689 177.584 -0.076 0.000 1.172 75 A CA 1.355 53.123 52.037 -0.449 0.000 0.786 75 A CB -0.667 18.074 19.000 -0.431 0.000 0.804 75 A HN 0.659 nan 8.150 nan 0.000 0.479 76 T N -3.053 111.430 114.554 -0.118 0.000 3.107 76 T HA 0.281 4.571 4.350 -0.099 0.000 0.249 76 T C 0.716 175.398 174.700 -0.029 0.000 1.096 76 T CA -0.208 61.865 62.100 -0.044 0.000 1.012 76 T CB -0.036 68.798 68.868 -0.057 0.000 0.977 76 T HN 0.430 nan 8.240 nan 0.000 0.527 77 R N 0.980 121.470 120.500 -0.016 0.000 2.888 77 R HA 0.551 4.831 4.340 -0.099 0.000 0.266 77 R C -3.100 173.200 176.300 -0.001 0.000 1.020 77 R CA -2.663 53.422 56.100 -0.026 0.000 0.963 77 R CB 0.974 31.250 30.300 -0.040 0.000 1.197 77 R HN 0.033 nan 8.270 nan 0.000 0.481 78 P HA -0.007 nan 4.420 nan 0.000 0.269 78 P C -0.992 176.182 177.300 -0.210 0.000 1.209 78 P CA 0.019 62.958 63.100 -0.269 0.000 0.776 78 P CB 0.564 31.866 31.700 -0.662 0.000 0.876 79 A N 3.377 125.906 122.820 -0.486 0.000 2.527 79 A HA 0.287 4.547 4.320 -0.099 0.000 0.313 79 A C 0.803 178.310 177.584 -0.127 0.000 1.410 79 A CA -0.031 51.550 52.037 -0.760 0.000 1.060 79 A CB -1.114 16.624 19.000 -2.103 0.000 1.137 79 A HN 0.531 nan 8.150 nan 0.000 0.542 80 I N 0.511 121.104 120.570 0.037 0.000 3.443 80 I HA 0.103 4.214 4.170 -0.099 0.000 0.277 80 I C 0.238 176.495 176.117 0.234 0.000 1.169 80 I CA 0.083 61.482 61.300 0.165 0.000 1.419 80 I CB 0.300 38.343 38.000 0.073 0.000 1.331 80 I HN 0.480 nan 8.210 nan 0.000 0.458 81 D N 1.873 122.386 120.400 0.189 0.000 2.456 81 D HA 0.215 4.796 4.640 -0.099 0.000 0.219 81 D C 0.915 177.352 176.300 0.227 0.000 1.126 81 D CA 0.017 54.128 54.000 0.184 0.000 0.890 81 D CB 0.888 41.779 40.800 0.150 0.000 1.025 81 D HN 0.128 nan 8.370 nan 0.000 0.511 82 L N 2.615 123.929 121.223 0.152 0.000 2.376 82 L HA -0.052 4.229 4.340 -0.099 0.000 0.219 82 L C 1.977 178.967 176.870 0.199 0.000 1.133 82 L CA 0.513 55.433 54.840 0.133 0.000 0.816 82 L CB -0.123 41.882 42.059 -0.090 0.000 0.933 82 L HN 0.434 nan 8.230 nan 0.000 0.449 83 E N 0.669 120.958 120.200 0.149 0.000 2.114 83 E HA -0.286 4.004 4.350 -0.099 0.000 0.199 83 E C 1.806 178.528 176.600 0.202 0.000 1.008 83 E CA 1.703 58.191 56.400 0.145 0.000 0.810 83 E CB -0.111 29.653 29.700 0.107 0.000 0.739 83 E HN 0.588 nan 8.360 nan 0.000 0.456 84 E N -0.783 119.566 120.200 0.248 0.000 2.338 84 E HA -0.150 4.140 4.350 -0.099 0.000 0.197 84 E C 0.782 177.501 176.600 0.199 0.000 1.007 84 E CA 0.545 57.071 56.400 0.211 0.000 0.849 84 E CB -0.021 29.780 29.700 0.169 0.000 0.774 84 E HN 0.404 nan 8.360 nan 0.000 0.506 85 W N 0.210 121.619 121.300 0.181 0.000 3.102 85 W HA 0.303 4.910 4.660 -0.089 0.000 0.401 85 W C 1.835 178.375 176.519 0.035 0.000 1.070 85 W CA -0.235 57.234 57.345 0.207 0.000 1.921 85 W CB 0.193 29.775 29.460 0.203 0.000 1.118 85 W HN 0.034 nan 8.180 nan 0.000 0.647 86 G N 0.242 109.156 108.800 0.190 0.000 2.469 86 G HA2 -0.314 3.586 3.960 -0.099 0.000 0.220 86 G HA3 -0.314 3.586 3.960 -0.099 0.000 0.220 86 G C 1.572 176.312 174.900 -0.267 0.000 1.136 86 G CA 1.498 46.691 45.100 0.155 0.000 0.759 86 G HN 0.208 nan 8.290 nan 0.000 0.562 87 V N 0.179 119.634 119.914 -0.765 0.000 2.407 87 V HA -0.180 3.880 4.120 -0.099 0.000 0.248 87 V C 2.744 178.437 176.094 -0.667 0.000 1.055 87 V CA 2.887 64.398 62.300 -1.316 0.000 1.049 87 V CB 0.047 31.092 31.823 -1.298 0.000 0.662 87 V HN 0.557 nan 8.190 nan 0.000 0.455 88 Q N -0.245 119.323 119.800 -0.388 0.000 2.062 88 Q HA -0.069 4.211 4.340 -0.099 0.000 0.196 88 Q C 1.975 177.996 176.000 0.036 0.000 0.967 88 Q CA 2.291 58.058 55.803 -0.060 0.000 0.832 88 Q CB -0.289 28.645 28.738 0.326 0.000 0.899 88 Q HN 0.695 nan 8.270 nan 0.000 0.442 89 I N 0.588 121.203 120.570 0.075 0.000 2.315 89 I HA -0.198 3.913 4.170 -0.099 0.000 0.248 89 I C 2.305 178.445 176.117 0.038 0.000 1.117 89 I CA 0.841 62.184 61.300 0.071 0.000 1.404 89 I CB -0.462 37.588 38.000 0.083 0.000 1.071 89 I HN 0.299 nan 8.210 nan 0.000 0.419 90 A N 0.966 123.783 122.820 -0.006 0.000 1.933 90 A HA -0.152 4.108 4.320 -0.099 0.000 0.218 90 A C 2.566 180.151 177.584 0.003 0.000 1.175 90 A CA 1.804 53.852 52.037 0.017 0.000 0.628 90 A CB -0.755 18.267 19.000 0.036 0.000 0.814 90 A HN 0.423 nan 8.150 nan 0.000 0.444 91 A N -0.648 122.145 122.820 -0.044 0.000 1.933 91 A HA 0.009 4.269 4.320 -0.099 0.000 0.218 91 A C 2.211 179.833 177.584 0.064 0.000 1.175 91 A CA 1.753 53.783 52.037 -0.011 0.000 0.628 91 A CB -0.792 18.187 19.000 -0.035 0.000 0.814 91 A HN 0.371 nan 8.150 nan 0.000 0.444 92 V N 0.800 120.779 119.914 0.108 0.000 2.358 92 V HA -0.230 3.830 4.120 -0.099 0.000 0.246 92 V C 2.219 178.408 176.094 0.159 0.000 1.047 92 V CA 2.038 64.453 62.300 0.191 0.000 1.035 92 V CB -0.790 31.146 31.823 0.188 0.000 0.658 92 V HN 0.602 nan 8.190 nan 0.000 0.452 93 N N -0.090 118.654 118.700 0.074 0.000 2.270 93 N HA -0.143 4.537 4.740 -0.099 0.000 0.181 93 N C 2.034 177.574 175.510 0.050 0.000 1.016 93 N CA 0.986 54.054 53.050 0.031 0.000 0.870 93 N CB -0.118 38.379 38.487 0.016 0.000 0.979 93 N HN 0.437 nan 8.380 nan 0.000 0.431 94 R N 1.682 122.222 120.500 0.067 0.000 2.112 94 R HA -0.122 4.159 4.340 -0.099 0.000 0.242 94 R C -0.945 175.396 176.300 0.069 0.000 1.137 94 R CA 1.727 57.864 56.100 0.060 0.000 0.944 94 R CB -0.924 29.407 30.300 0.051 0.000 0.857 94 R HN 0.147 nan 8.270 nan 0.000 0.435 95 P HA -0.041 nan 4.420 nan 0.000 0.230 95 P C 0.521 177.878 177.300 0.094 0.000 1.158 95 P CA 0.792 63.964 63.100 0.121 0.000 0.769 95 P CB 0.124 31.945 31.700 0.202 0.000 0.807 96 L N -1.939 119.313 121.223 0.047 0.000 2.509 96 L HA -0.000 4.280 4.340 -0.099 0.000 0.222 96 L C 2.167 179.010 176.870 -0.045 0.000 1.123 96 L CA 0.794 55.617 54.840 -0.027 0.000 0.856 96 L CB -0.919 41.086 42.059 -0.090 0.000 0.985 96 L HN -0.178 nan 8.230 nan 0.000 0.456 97 V N -0.579 119.318 119.914 -0.029 0.000 2.307 97 V HA -0.255 3.806 4.120 -0.099 0.000 0.245 97 V C 2.093 178.106 176.094 -0.135 0.000 1.045 97 V CA 1.756 64.010 62.300 -0.078 0.000 1.024 97 V CB -0.408 31.396 31.823 -0.032 0.000 0.651 97 V HN 0.365 nan 8.190 nan 0.000 0.449 98 D N 0.744 121.123 120.400 -0.035 0.000 2.097 98 D HA -0.110 4.470 4.640 -0.099 0.000 0.195 98 D C 2.216 178.488 176.300 -0.047 0.000 0.989 98 D CA 1.721 55.720 54.000 -0.002 0.000 0.827 98 D CB -0.681 40.173 40.800 0.090 0.000 0.966 98 D HN 0.449 nan 8.370 nan 0.000 0.456 99 G N -0.251 108.529 108.800 -0.034 0.000 2.422 99 G HA2 -0.220 3.680 3.960 -0.099 0.000 0.218 99 G HA3 -0.220 3.680 3.960 -0.099 0.000 0.218 99 G C 1.676 176.539 174.900 -0.062 0.000 1.146 99 G CA 1.398 46.476 45.100 -0.037 0.000 0.769 99 G HN 0.244 nan 8.290 nan 0.000 0.547 100 T N 1.407 115.906 114.554 -0.090 0.000 2.857 100 T HA -0.034 4.257 4.350 -0.099 0.000 0.266 100 T C 2.530 177.160 174.700 -0.118 0.000 1.048 100 T CA 0.968 63.008 62.100 -0.100 0.000 1.139 100 T CB -0.123 68.680 68.868 -0.109 0.000 0.874 100 T HN 0.042 nan 8.240 nan 0.000 0.455 101 M N 1.294 120.780 119.600 -0.191 0.000 2.132 101 M HA 0.110 4.530 4.480 -0.099 0.000 0.263 101 M C 2.854 179.097 176.300 -0.096 0.000 1.065 101 M CA 1.212 56.380 55.300 -0.221 0.000 1.122 101 M CB -1.516 30.759 32.600 -0.542 0.000 1.365 101 M HN 0.305 nan 8.290 nan 0.000 0.411 102 A N 0.326 123.109 122.820 -0.061 0.000 1.908 102 A HA -0.174 4.087 4.320 -0.099 0.000 0.218 102 A C 2.235 179.818 177.584 -0.001 0.000 1.181 102 A CA 1.507 53.539 52.037 -0.009 0.000 0.627 102 A CB -0.950 18.052 19.000 0.004 0.000 0.818 102 A HN 0.427 nan 8.150 nan 0.000 0.445 103 L N -0.178 121.037 121.223 -0.014 0.000 2.093 103 L HA -0.080 4.200 4.340 -0.099 0.000 0.208 103 L C 2.340 179.242 176.870 0.055 0.000 1.085 103 L CA 1.742 56.587 54.840 0.008 0.000 0.755 103 L CB -0.498 41.544 42.059 -0.028 0.000 0.904 103 L HN 0.137 nan 8.230 nan 0.000 0.435 104 V N 0.005 119.933 119.914 0.024 0.000 2.343 104 V HA -0.294 3.766 4.120 -0.099 0.000 0.247 104 V C 2.255 178.371 176.094 0.037 0.000 1.051 104 V CA 1.995 64.318 62.300 0.038 0.000 1.036 104 V CB -0.789 31.023 31.823 -0.018 0.000 0.654 104 V HN 0.459 nan 8.190 nan 0.000 0.451 105 D N -0.103 120.310 120.400 0.021 0.000 2.144 105 D HA -0.142 4.438 4.640 -0.099 0.000 0.199 105 D C 1.896 178.218 176.300 0.036 0.000 0.984 105 D CA 1.360 55.372 54.000 0.021 0.000 0.834 105 D CB -0.261 40.551 40.800 0.020 0.000 0.955 105 D HN 0.441 nan 8.370 nan 0.000 0.465 106 D N -0.958 119.477 120.400 0.059 0.000 2.162 106 D HA -0.108 4.473 4.640 -0.099 0.000 0.205 106 D C 1.823 178.199 176.300 0.127 0.000 0.964 106 D CA 0.546 54.591 54.000 0.076 0.000 0.847 106 D CB -0.228 40.614 40.800 0.070 0.000 0.988 106 D HN 0.246 nan 8.370 nan 0.000 0.480 107 Y N 1.176 121.472 120.300 -0.006 0.000 2.397 107 Y HA 0.109 4.599 4.550 -0.099 0.000 0.292 107 Y C 0.039 175.937 175.900 -0.003 0.000 1.115 107 Y CA 0.580 58.679 58.100 -0.001 0.000 1.208 107 Y CB 0.263 38.721 38.460 -0.005 0.000 1.046 107 Y HN -0.264 nan 8.280 nan 0.000 0.552 108 R N 0.081 120.547 120.500 -0.057 0.000 3.209 108 R HA -0.148 4.133 4.340 -0.099 0.000 0.252 108 R C -2.761 173.368 176.300 -0.287 0.000 0.958 108 R CA 0.433 56.448 56.100 -0.143 0.000 0.651 108 R CB -2.048 28.183 30.300 -0.115 0.000 1.142 108 R HN 0.312 nan 8.270 nan 0.000 0.441 109 P HA -0.013 nan 4.420 nan 0.000 0.272 109 P C -0.246 176.945 177.300 -0.181 0.000 1.223 109 P CA 0.040 62.983 63.100 -0.262 0.000 0.784 109 P CB 0.664 32.331 31.700 -0.054 0.000 0.923 110 D N 0.447 120.736 120.400 -0.186 0.000 2.354 110 D HA 0.120 4.700 4.640 -0.099 0.000 0.209 110 D C 0.369 176.582 176.300 -0.144 0.000 1.015 110 D CA 0.822 54.738 54.000 -0.139 0.000 0.867 110 D CB 0.346 41.071 40.800 -0.126 0.000 0.933 110 D HN 0.175 nan 8.370 nan 0.000 0.520 111 L N 0.296 121.407 121.223 -0.186 0.000 2.545 111 L HA 0.314 4.595 4.340 -0.099 0.000 0.258 111 L C -1.799 174.918 176.870 -0.254 0.000 0.942 111 L CA -0.735 53.974 54.840 -0.220 0.000 0.855 111 L CB 2.401 44.275 42.059 -0.309 0.000 1.374 111 L HN -0.361 nan 8.230 nan 0.000 0.411 112 V N 4.796 124.583 119.914 -0.213 0.000 2.448 112 V HA 0.630 4.690 4.120 -0.099 0.000 0.295 112 V C -0.587 175.369 176.094 -0.229 0.000 1.025 112 V CA -0.657 61.514 62.300 -0.215 0.000 0.859 112 V CB 1.864 33.615 31.823 -0.120 0.000 0.988 112 V HN 0.532 nan 8.190 nan 0.000 0.431 113 V N 6.493 126.143 119.914 -0.439 0.000 2.370 113 V HA 0.554 4.614 4.120 -0.099 0.000 0.283 113 V C -0.705 175.328 176.094 -0.102 0.000 1.023 113 V CA -0.621 61.470 62.300 -0.348 0.000 0.857 113 V CB 1.150 32.563 31.823 -0.683 0.000 0.985 113 V HN 0.874 nan 8.190 nan 0.000 0.443 114 Y N 2.143 122.379 120.300 -0.107 0.000 2.545 114 Y HA 0.864 5.356 4.550 -0.096 0.000 0.348 114 Y C -0.207 175.710 175.900 0.028 0.000 1.002 114 Y CA -1.527 56.548 58.100 -0.042 0.000 1.039 114 Y CB 1.276 39.685 38.460 -0.085 0.000 1.271 114 Y HN 0.709 nan 8.280 nan 0.000 0.467 115 E N 0.801 121.032 120.200 0.052 0.000 2.318 115 E HA 0.155 4.445 4.350 -0.099 0.000 0.265 115 E C 0.644 177.301 176.600 0.095 0.000 1.069 115 E CA -0.641 55.779 56.400 0.034 0.000 0.893 115 E CB 1.359 31.154 29.700 0.158 0.000 1.076 115 E HN 0.844 nan 8.360 nan 0.000 0.414 116 Q N 1.712 121.567 119.800 0.092 0.000 2.181 116 Q HA -0.148 4.133 4.340 -0.099 0.000 0.205 116 Q C 1.626 177.792 176.000 0.276 0.000 0.980 116 Q CA 1.859 57.771 55.803 0.181 0.000 0.862 116 Q CB -0.523 28.293 28.738 0.131 0.000 0.905 116 Q HN 0.878 nan 8.270 nan 0.000 0.429 117 G N -0.286 108.630 108.800 0.192 0.000 2.534 117 G HA2 0.013 3.913 3.960 -0.099 0.000 0.217 117 G HA3 0.013 3.913 3.960 -0.099 0.000 0.217 117 G C 0.441 175.380 174.900 0.064 0.000 1.128 117 G CA 0.423 45.573 45.100 0.084 0.000 0.784 117 G HN 0.384 nan 8.290 nan 0.000 0.542 118 A N 0.596 123.500 122.820 0.139 0.000 3.000 118 A HA 0.534 4.795 4.320 -0.099 0.000 0.315 118 A C 1.521 179.116 177.584 0.018 0.000 1.434 118 A CA 0.045 52.116 52.037 0.057 0.000 1.108 118 A CB -0.157 18.872 19.000 0.049 0.000 1.171 118 A HN 0.067 nan 8.150 nan 0.000 0.524 119 T N 0.390 114.962 114.554 0.029 0.000 2.778 119 T HA -0.181 4.109 4.350 -0.099 0.000 0.269 119 T C 1.911 176.482 174.700 -0.215 0.000 1.050 119 T CA 1.837 63.870 62.100 -0.112 0.000 1.137 119 T CB -0.229 68.699 68.868 0.099 0.000 0.860 119 T HN 0.507 nan 8.240 nan 0.000 0.468 120 V N 1.567 121.400 119.914 -0.136 0.000 2.469 120 V HA -0.104 3.957 4.120 -0.099 0.000 0.251 120 V C 2.507 178.470 176.094 -0.218 0.000 1.064 120 V CA 2.234 64.444 62.300 -0.149 0.000 1.066 120 V CB -1.078 30.682 31.823 -0.105 0.000 0.667 120 V HN 0.579 nan 8.190 nan 0.000 0.461 121 G N -0.464 108.174 108.800 -0.270 0.000 2.422 121 G HA2 -0.224 3.676 3.960 -0.099 0.000 0.218 121 G HA3 -0.224 3.676 3.960 -0.099 0.000 0.218 121 G C 1.539 176.096 174.900 -0.572 0.000 1.146 121 G CA 1.153 46.041 45.100 -0.352 0.000 0.769 121 G HN 0.533 nan 8.290 nan 0.000 0.547 122 L N -0.119 120.617 121.223 -0.812 0.000 2.093 122 L HA 0.059 4.340 4.340 -0.099 0.000 0.208 122 L C 2.866 179.526 176.870 -0.349 0.000 1.085 122 L CA 0.443 54.887 54.840 -0.661 0.000 0.755 122 L CB -0.259 41.398 42.059 -0.670 0.000 0.904 122 L HN 0.191 nan 8.230 nan 0.000 0.435 123 L N -0.681 120.372 121.223 -0.282 0.000 2.083 123 L HA -0.188 4.093 4.340 -0.099 0.000 0.209 123 L C 2.863 179.635 176.870 -0.164 0.000 1.083 123 L CA 1.074 55.807 54.840 -0.178 0.000 0.752 123 L CB -0.828 41.147 42.059 -0.140 0.000 0.899 123 L HN 0.245 nan 8.230 nan 0.000 0.433 124 A N 0.319 123.029 122.820 -0.183 0.000 1.902 124 A HA -0.178 4.083 4.320 -0.099 0.000 0.217 124 A C 2.563 180.070 177.584 -0.128 0.000 1.181 124 A CA 1.794 53.744 52.037 -0.146 0.000 0.623 124 A CB -0.670 18.249 19.000 -0.136 0.000 0.818 124 A HN 0.397 nan 8.150 nan 0.000 0.443 125 A N -0.310 122.414 122.820 -0.159 0.000 1.933 125 A HA -0.196 4.064 4.320 -0.099 0.000 0.218 125 A C 1.839 179.360 177.584 -0.105 0.000 1.175 125 A CA 2.168 54.126 52.037 -0.131 0.000 0.628 125 A CB -0.688 18.221 19.000 -0.151 0.000 0.814 125 A HN 0.561 nan 8.150 nan 0.000 0.444 126 D N -1.132 119.201 120.400 -0.112 0.000 2.144 126 D HA -0.151 4.429 4.640 -0.099 0.000 0.200 126 D C 2.119 178.383 176.300 -0.061 0.000 0.978 126 D CA 1.231 55.183 54.000 -0.081 0.000 0.833 126 D CB -0.020 40.732 40.800 -0.079 0.000 0.961 126 D HN 0.292 nan 8.370 nan 0.000 0.470 127 R N 0.432 120.893 120.500 -0.065 0.000 2.083 127 R HA -0.029 4.252 4.340 -0.099 0.000 0.237 127 R C 1.854 178.130 176.300 -0.041 0.000 1.137 127 R CA 1.907 57.980 56.100 -0.045 0.000 0.951 127 R CB -0.784 29.481 30.300 -0.058 0.000 0.851 127 R HN 0.164 nan 8.270 nan 0.000 0.434 128 A N -1.080 121.709 122.820 -0.052 0.000 2.119 128 A HA 0.252 4.513 4.320 -0.099 0.000 0.216 128 A C 1.379 178.935 177.584 -0.047 0.000 1.152 128 A CA 0.775 52.783 52.037 -0.048 0.000 0.708 128 A CB -0.551 18.415 19.000 -0.056 0.000 0.805 128 A HN 0.630 nan 8.150 nan 0.000 0.460 129 G N -0.808 107.963 108.800 -0.049 0.000 2.225 129 G HA2 -0.020 3.881 3.960 -0.099 0.000 0.264 129 G HA3 -0.020 3.881 3.960 -0.099 0.000 0.264 129 G C 0.148 175.019 174.900 -0.047 0.000 1.060 129 G CA 0.706 45.780 45.100 -0.044 0.000 0.833 129 G HN 1.814 nan 8.290 nan 0.000 0.498 130 V N -3.847 116.032 119.914 -0.058 0.000 3.102 130 V HA 0.978 5.038 4.120 -0.099 0.000 0.312 130 V C -2.149 173.908 176.094 -0.062 0.000 1.135 130 V CA -2.515 59.748 62.300 -0.061 0.000 1.022 130 V CB 2.041 33.818 31.823 -0.077 0.000 1.056 130 V HN 0.118 nan 8.190 nan 0.000 0.436 131 P HA 0.472 nan 4.420 nan 0.000 0.272 131 P C -0.644 176.625 177.300 -0.051 0.000 1.223 131 P CA 0.196 63.270 63.100 -0.045 0.000 0.784 131 P CB 0.991 32.673 31.700 -0.030 0.000 0.923 132 A N 2.136 124.945 122.820 -0.019 0.000 2.355 132 A HA 0.608 4.868 4.320 -0.099 0.000 0.317 132 A C -0.901 176.735 177.584 0.086 0.000 1.094 132 A CA -0.647 51.417 52.037 0.045 0.000 0.764 132 A CB 1.282 20.311 19.000 0.048 0.000 1.230 132 A HN 0.309 nan 8.150 nan 0.000 0.448 133 V N 2.419 122.369 119.914 0.061 0.000 2.540 133 V HA 0.416 4.477 4.120 -0.099 0.000 0.302 133 V C -0.035 175.905 176.094 -0.256 0.000 1.035 133 V CA -0.483 61.790 62.300 -0.044 0.000 0.873 133 V CB 1.572 33.381 31.823 -0.023 0.000 0.992 133 V HN 0.989 nan 8.190 nan 0.000 0.428 134 Q N 4.310 123.885 119.800 -0.374 0.000 2.257 134 Q HA 0.450 4.731 4.340 -0.099 0.000 0.255 134 Q C -0.471 175.319 176.000 -0.349 0.000 0.920 134 Q CA -0.717 54.636 55.803 -0.750 0.000 0.927 134 Q CB 1.203 29.655 28.738 -0.478 0.000 1.229 134 Q HN 0.603 nan 8.270 nan 0.000 0.433 135 R N 4.008 124.325 120.500 -0.305 0.000 2.288 135 R HA 0.311 4.592 4.340 -0.099 0.000 0.326 135 R C -1.107 175.186 176.300 -0.011 0.000 0.959 135 R CA -0.483 55.576 56.100 -0.068 0.000 0.834 135 R CB 0.548 30.862 30.300 0.024 0.000 1.157 135 R HN 0.743 nan 8.270 nan 0.000 0.470 136 N N 1.843 120.556 118.700 0.021 0.000 2.424 136 N HA 0.148 4.828 4.740 -0.099 0.000 0.257 136 N C -0.499 175.071 175.510 0.100 0.000 1.250 136 N CA -0.018 53.061 53.050 0.049 0.000 0.946 136 N CB 0.777 39.268 38.487 0.007 0.000 1.175 136 N HN 0.398 nan 8.380 nan 0.000 0.477 137 Q N 0.470 120.346 119.800 0.126 0.000 2.356 137 Q HA 0.413 4.694 4.340 -0.099 0.000 0.270 137 Q C 0.279 176.288 176.000 0.016 0.000 1.058 137 Q CA -0.481 55.417 55.803 0.158 0.000 0.802 137 Q CB 1.890 30.812 28.738 0.306 0.000 1.303 137 Q HN 0.680 nan 8.270 nan 0.000 0.444 138 S N 1.395 116.907 115.700 -0.313 0.000 3.917 138 S HA -0.311 4.099 4.470 -0.099 0.000 0.601 138 S C 0.646 174.450 174.600 -1.326 0.000 2.206 138 S CA 1.551 59.155 58.200 -0.993 0.000 4.167 138 S CB -1.069 61.680 63.200 -0.753 0.000 0.372 138 S HN 0.925 nan 8.310 nan 0.000 0.766 139 A N -0.511 121.712 122.820 -0.995 0.000 2.538 139 A HA 0.348 4.608 4.320 -0.099 0.000 0.269 139 A C -0.060 177.357 177.584 -0.278 0.000 1.231 139 A CA -0.352 51.338 52.037 -0.578 0.000 0.948 139 A CB 0.073 18.871 19.000 -0.338 0.000 1.110 139 A HN 0.503 nan 8.150 nan 0.000 0.529 140 W N 1.982 123.179 121.300 -0.171 0.000 2.295 140 W HA 0.140 4.752 4.660 -0.079 0.000 0.335 140 W C 0.029 176.507 176.519 -0.070 0.000 1.351 140 W CA 0.184 57.477 57.345 -0.087 0.000 1.273 140 W CB 0.342 29.766 29.460 -0.060 0.000 1.214 140 W HN 0.199 nan 8.180 nan 0.000 0.563 141 R N 2.108 122.720 120.500 0.188 0.000 2.349 141 R HA 0.164 4.444 4.340 -0.099 0.000 0.299 141 R C 1.155 177.511 176.300 0.093 0.000 1.027 141 R CA -0.215 55.947 56.100 0.103 0.000 0.958 141 R CB 0.586 30.929 30.300 0.072 0.000 1.047 141 R HN 0.405 nan 8.270 nan 0.000 0.468 142 T N 2.612 117.197 114.554 0.053 0.000 2.701 142 T HA -0.085 4.205 4.350 -0.099 0.000 0.263 142 T C 0.827 175.528 174.700 0.002 0.000 1.040 142 T CA 0.883 62.989 62.100 0.010 0.000 1.147 142 T CB -0.028 68.863 68.868 0.039 0.000 0.865 142 T HN 0.589 nan 8.240 nan 0.000 0.426 143 R N -0.204 120.312 120.500 0.027 0.000 3.682 143 R HA -0.222 4.059 4.340 -0.099 0.000 0.519 143 R C 1.548 177.863 176.300 0.025 0.000 0.241 143 R CA 1.189 57.307 56.100 0.030 0.000 1.619 143 R CB -1.649 28.674 30.300 0.039 0.000 0.923 143 R HN 0.501 nan 8.270 nan 0.000 0.598 144 G N 0.503 109.319 108.800 0.026 0.000 3.448 144 G HA2 0.210 4.111 3.960 -0.099 0.000 0.261 144 G HA3 0.210 4.111 3.960 -0.099 0.000 0.261 144 G C 1.206 176.114 174.900 0.013 0.000 1.173 144 G CA 0.414 45.532 45.100 0.029 0.000 0.835 144 G HN 0.516 nan 8.290 nan 0.000 0.534 145 M N -1.318 118.251 119.600 -0.052 0.000 2.149 145 M HA -0.085 4.335 4.480 -0.099 0.000 0.261 145 M C 2.014 178.253 176.300 -0.102 0.000 1.064 145 M CA 1.342 56.580 55.300 -0.103 0.000 1.102 145 M CB -0.693 31.780 32.600 -0.212 0.000 1.369 145 M HN 0.065 nan 8.290 nan 0.000 0.408 146 H N 1.017 120.123 119.070 0.060 0.000 2.395 146 H HA 0.079 4.575 4.556 -0.100 0.000 0.299 146 H C 2.202 177.551 175.328 0.035 0.000 1.070 146 H CA 1.505 57.579 56.048 0.044 0.000 1.356 146 H CB -0.350 29.430 29.762 0.029 0.000 1.401 146 H HN 0.547 nan 8.280 nan 0.000 0.524 147 R N 0.107 120.683 120.500 0.127 0.000 2.081 147 R HA -0.100 4.180 4.340 -0.099 0.000 0.235 147 R C 2.625 178.955 176.300 0.050 0.000 1.131 147 R CA 1.273 57.414 56.100 0.067 0.000 0.960 147 R CB -0.197 30.128 30.300 0.042 0.000 0.856 147 R HN 0.105 nan 8.270 nan 0.000 0.436 148 S N 0.921 116.664 115.700 0.070 0.000 2.356 148 S HA -0.122 4.288 4.470 -0.099 0.000 0.223 148 S C 1.973 176.691 174.600 0.196 0.000 1.032 148 S CA 1.114 59.375 58.200 0.101 0.000 1.005 148 S CB -0.136 63.149 63.200 0.142 0.000 0.867 148 S HN 0.203 nan 8.310 nan 0.000 0.449 149 I N 1.684 122.378 120.570 0.206 0.000 2.179 149 I HA -0.169 3.941 4.170 -0.099 0.000 0.242 149 I C 2.776 179.036 176.117 0.238 0.000 1.088 149 I CA 1.239 62.696 61.300 0.261 0.000 1.357 149 I CB -0.480 37.631 38.000 0.185 0.000 1.051 149 I HN 0.400 nan 8.210 nan 0.000 0.409 150 A N 0.364 123.264 122.820 0.134 0.000 2.070 150 A HA -0.199 4.061 4.320 -0.099 0.000 0.220 150 A C 2.420 180.013 177.584 0.015 0.000 1.159 150 A CA 1.785 53.865 52.037 0.071 0.000 0.656 150 A CB -0.761 18.262 19.000 0.038 0.000 0.800 150 A HN 0.537 nan 8.150 nan 0.000 0.453 151 S N -1.203 114.458 115.700 -0.064 0.000 2.474 151 S HA -0.049 4.361 4.470 -0.099 0.000 0.235 151 S C 1.124 175.496 174.600 -0.379 0.000 0.997 151 S CA 1.059 59.101 58.200 -0.263 0.000 0.949 151 S CB -0.662 62.292 63.200 -0.409 0.000 0.766 151 S HN 0.426 nan 8.310 nan 0.000 0.517 152 F N 0.524 120.469 119.950 -0.008 0.000 2.695 152 F HA 0.504 4.972 4.527 -0.099 0.000 0.303 152 F C 1.104 176.900 175.800 -0.007 0.000 1.091 152 F CA -0.183 57.808 58.000 -0.015 0.000 1.300 152 F CB 0.253 39.237 39.000 -0.027 0.000 1.071 152 F HN 0.150 nan 8.300 nan 0.000 0.578 153 L N -0.761 120.540 121.223 0.129 0.000 3.014 153 L HA 0.153 4.433 4.340 -0.099 0.000 0.263 153 L C 1.536 178.434 176.870 0.047 0.000 1.207 153 L CA 0.066 54.959 54.840 0.087 0.000 1.017 153 L CB -0.363 41.745 42.059 0.081 0.000 1.360 153 L HN -0.003 nan 8.230 nan 0.000 0.560 154 T N -0.002 114.564 114.554 0.019 0.000 2.699 154 T HA -0.197 4.094 4.350 -0.099 0.000 0.268 154 T C 1.587 176.289 174.700 0.003 0.000 1.036 154 T CA 1.974 64.072 62.100 -0.003 0.000 1.147 154 T CB -0.208 68.642 68.868 -0.031 0.000 0.862 154 T HN 0.545 nan 8.240 nan 0.000 0.446 155 D N 1.937 122.342 120.400 0.008 0.000 2.104 155 D HA -0.114 4.466 4.640 -0.099 0.000 0.194 155 D C 2.107 178.408 176.300 0.001 0.000 0.994 155 D CA 1.029 55.029 54.000 0.000 0.000 0.830 155 D CB -0.848 39.955 40.800 0.005 0.000 0.959 155 D HN 0.360 nan 8.370 nan 0.000 0.452 156 L N -0.624 120.620 121.223 0.035 0.000 2.109 156 L HA -0.017 4.263 4.340 -0.099 0.000 0.207 156 L C 2.900 179.842 176.870 0.121 0.000 1.086 156 L CA 0.733 55.625 54.840 0.085 0.000 0.760 156 L CB -0.367 41.772 42.059 0.134 0.000 0.910 156 L HN -0.043 nan 8.230 nan 0.000 0.437 157 M N -0.410 119.234 119.600 0.073 0.000 2.175 157 M HA -0.205 4.216 4.480 -0.099 0.000 0.264 157 M C 1.895 178.215 176.300 0.033 0.000 1.063 157 M CA 1.638 56.974 55.300 0.061 0.000 1.119 157 M CB -0.428 32.187 32.600 0.024 0.000 1.377 157 M HN 0.193 nan 8.290 nan 0.000 0.415 158 D N 0.790 121.191 120.400 0.002 0.000 2.084 158 D HA -0.168 4.413 4.640 -0.099 0.000 0.194 158 D C 1.838 178.109 176.300 -0.048 0.000 0.990 158 D CA 1.431 55.419 54.000 -0.021 0.000 0.826 158 D CB 0.067 40.850 40.800 -0.027 0.000 0.971 158 D HN -0.005 nan 8.370 nan 0.000 0.453 159 K N -0.150 120.190 120.400 -0.099 0.000 2.103 159 K HA -0.142 4.119 4.320 -0.099 0.000 0.207 159 K C 1.727 178.155 176.600 -0.287 0.000 1.048 159 K CA 1.091 57.245 56.287 -0.221 0.000 0.930 159 K CB -0.617 31.679 32.500 -0.339 0.000 0.716 159 K HN 0.535 nan 8.250 nan 0.000 0.444 160 H N 0.537 119.597 119.070 -0.017 0.000 2.529 160 H HA 0.126 4.623 4.556 -0.099 0.000 0.277 160 H C -0.126 175.189 175.328 -0.022 0.000 1.004 160 H CA -0.043 55.994 56.048 -0.019 0.000 1.167 160 H CB 0.481 30.229 29.762 -0.022 0.000 1.445 160 H HN 0.096 nan 8.280 nan 0.000 0.554 161 Q N -0.010 119.819 119.800 0.048 0.000 2.451 161 Q HA -0.144 4.136 4.340 -0.099 0.000 0.305 161 Q C -0.499 175.514 176.000 0.022 0.000 1.345 161 Q CA 0.614 56.430 55.803 0.022 0.000 0.854 161 Q CB -1.881 26.865 28.738 0.013 0.000 1.162 161 Q HN 0.377 nan 8.270 nan 0.000 0.440 162 V N -4.074 115.856 119.914 0.026 0.000 2.823 162 V HA 0.947 5.007 4.120 -0.099 0.000 0.312 162 V C 0.232 176.320 176.094 -0.010 0.000 1.072 162 V CA -0.733 61.568 62.300 0.002 0.000 0.937 162 V CB 2.719 34.538 31.823 -0.006 0.000 1.013 162 V HN 0.135 nan 8.190 nan 0.000 0.430 163 S N 2.322 118.008 115.700 -0.024 0.000 2.739 163 S HA 0.779 5.189 4.470 -0.099 0.000 0.306 163 S C -0.699 173.874 174.600 -0.045 0.000 1.115 163 S CA -0.586 57.597 58.200 -0.028 0.000 0.985 163 S CB 1.629 64.814 63.200 -0.026 0.000 1.133 163 S HN 0.889 nan 8.310 nan 0.000 0.541 164 L N 4.107 125.304 121.223 -0.043 0.000 2.260 164 L HA 0.489 4.769 4.340 -0.099 0.000 0.289 164 L C -2.131 174.704 176.870 -0.058 0.000 1.057 164 L CA -1.409 53.394 54.840 -0.062 0.000 0.811 164 L CB 0.273 42.310 42.059 -0.036 0.000 1.184 164 L HN 0.399 nan 8.230 nan 0.000 0.429 165 P HA 0.341 nan 4.420 nan 0.000 0.281 165 P C -1.182 176.084 177.300 -0.057 0.000 1.281 165 P CA -0.647 62.414 63.100 -0.065 0.000 0.811 165 P CB 0.966 32.619 31.700 -0.079 0.000 1.154 166 E N 0.861 121.043 120.200 -0.030 0.000 2.231 166 E HA 0.323 4.613 4.350 -0.099 0.000 0.277 166 E C -1.922 174.676 176.600 -0.003 0.000 0.999 166 E CA -1.734 54.663 56.400 -0.006 0.000 0.827 166 E CB 0.225 29.925 29.700 0.000 0.000 1.101 166 E HN 0.405 nan 8.360 nan 0.000 0.393 167 P HA -0.009 nan 4.420 nan 0.000 0.272 167 P C 1.003 178.292 177.300 -0.019 0.000 1.223 167 P CA -0.111 63.018 63.100 0.048 0.000 0.784 167 P CB 0.729 32.492 31.700 0.104 0.000 0.923 168 V N -1.275 118.619 119.914 -0.033 0.000 3.129 168 V HA 0.361 4.422 4.120 -0.099 0.000 0.259 168 V C 0.703 176.708 176.094 -0.149 0.000 1.116 168 V CA 1.144 63.407 62.300 -0.063 0.000 1.127 168 V CB -1.029 30.777 31.823 -0.030 0.000 0.742 168 V HN 0.735 nan 8.190 nan 0.000 0.474 169 A N -0.932 121.768 122.820 -0.201 0.000 2.594 169 A HA 0.769 5.029 4.320 -0.099 0.000 0.295 169 A C -0.468 176.918 177.584 -0.329 0.000 1.071 169 A CA -0.240 51.533 52.037 -0.440 0.000 0.685 169 A CB 1.669 20.316 19.000 -0.588 0.000 1.285 169 A HN 0.199 nan 8.150 nan 0.000 0.405 170 T N 1.176 115.485 114.554 -0.407 0.000 2.893 170 T HA 0.653 4.944 4.350 -0.099 0.000 0.293 170 T C -0.805 173.774 174.700 -0.202 0.000 1.027 170 T CA -0.120 61.833 62.100 -0.244 0.000 0.988 170 T CB 1.018 69.773 68.868 -0.189 0.000 1.043 170 T HN 0.472 nan 8.240 nan 0.000 0.461 171 I N 2.461 122.986 120.570 -0.074 0.000 2.418 171 I HA 0.316 4.426 4.170 -0.099 0.000 0.287 171 I C 0.315 176.438 176.117 0.010 0.000 1.008 171 I CA -0.940 60.385 61.300 0.042 0.000 1.104 171 I CB 1.575 39.667 38.000 0.153 0.000 1.264 171 I HN 0.417 nan 8.210 nan 0.000 0.438 172 E N 2.915 123.084 120.200 -0.052 0.000 2.408 172 E HA 0.075 4.365 4.350 -0.099 0.000 0.259 172 E C 0.656 177.329 176.600 0.122 0.000 1.110 172 E CA 0.103 56.468 56.400 -0.058 0.000 0.929 172 E CB 1.463 30.990 29.700 -0.289 0.000 0.971 172 E HN 0.591 nan 8.360 nan 0.000 0.438 173 S N 1.479 117.258 115.700 0.133 0.000 2.452 173 S HA 0.071 4.481 4.470 -0.099 0.000 0.225 173 S C 0.474 175.322 174.600 0.414 0.000 1.057 173 S CA 0.028 58.382 58.200 0.257 0.000 0.949 173 S CB 0.117 63.385 63.200 0.112 0.000 0.836 173 S HN 0.311 nan 8.310 nan 0.000 0.518 174 F N 3.168 123.181 119.950 0.105 0.000 2.380 174 F HA 0.507 5.029 4.527 -0.008 0.000 0.325 174 F C -1.862 174.082 175.800 0.239 0.000 1.136 174 F CA -3.093 54.960 58.000 0.088 0.000 1.171 174 F CB -0.009 39.011 39.000 0.033 0.000 1.230 174 F HN 0.137 nan 8.300 nan 0.000 0.554 175 P HA 0.186 nan 4.420 nan 0.000 0.276 175 P C -2.397 174.928 177.300 0.042 0.000 1.252 175 P CA -1.401 61.776 63.100 0.127 0.000 0.802 175 P CB 0.618 32.316 31.700 -0.004 0.000 1.035 176 P HA -0.189 nan 4.420 nan 0.000 0.216 176 P C 1.762 179.026 177.300 -0.061 0.000 1.150 176 P CA 2.030 64.928 63.100 -0.338 0.000 0.843 176 P CB -0.482 30.853 31.700 -0.608 0.000 0.787 177 S N -0.952 114.700 115.700 -0.080 0.000 2.423 177 S HA -0.069 4.342 4.470 -0.099 0.000 0.231 177 S C 1.698 176.290 174.600 -0.014 0.000 1.014 177 S CA 0.902 59.075 58.200 -0.046 0.000 0.965 177 S CB -1.437 61.724 63.200 -0.066 0.000 0.785 177 S HN 0.111 nan 8.310 nan 0.000 0.495 178 L N 0.470 121.698 121.223 0.008 0.000 2.592 178 L HA 0.341 4.622 4.340 -0.099 0.000 0.227 178 L C 1.379 178.348 176.870 0.165 0.000 1.127 178 L CA 0.142 54.998 54.840 0.026 0.000 0.884 178 L CB -0.218 41.763 42.059 -0.131 0.000 1.065 178 L HN 0.318 nan 8.230 nan 0.000 0.457 179 L N -0.878 120.448 121.223 0.172 0.000 2.592 179 L HA 0.104 4.385 4.340 -0.099 0.000 0.227 179 L C 1.243 178.169 176.870 0.094 0.000 1.127 179 L CA -0.049 54.890 54.840 0.165 0.000 0.884 179 L CB 0.096 42.287 42.059 0.221 0.000 1.065 179 L HN 0.207 nan 8.230 nan 0.000 0.457 180 L N -0.878 120.384 121.223 0.064 0.000 5.891 180 L HA -0.396 3.884 4.340 -0.099 0.000 0.053 180 L C 1.300 178.196 176.870 0.044 0.000 2.528 180 L CA 1.359 56.221 54.840 0.036 0.000 1.612 180 L CB -0.915 41.157 42.059 0.022 0.000 2.817 180 L HN 0.199 nan 8.230 nan 0.000 0.990 181 E N 0.667 120.889 120.200 0.038 0.000 2.474 181 E HA 0.305 4.596 4.350 -0.099 0.000 0.195 181 E C 0.340 176.969 176.600 0.049 0.000 1.039 181 E CA 0.733 57.157 56.400 0.040 0.000 0.881 181 E CB 0.435 30.152 29.700 0.028 0.000 0.970 181 E HN 0.468 nan 8.360 nan 0.000 0.486 182 A N 1.541 124.394 122.820 0.055 0.000 2.440 182 A HA 0.094 4.354 4.320 -0.099 0.000 0.251 182 A C 0.194 177.819 177.584 0.069 0.000 1.089 182 A CA -0.159 51.910 52.037 0.055 0.000 0.779 182 A CB 0.162 19.192 19.000 0.049 0.000 1.022 182 A HN -0.007 nan 8.150 nan 0.000 0.492 183 E N 2.548 122.782 120.200 0.056 0.000 2.344 183 E HA 0.236 4.527 4.350 -0.099 0.000 0.270 183 E C -2.193 174.439 176.600 0.054 0.000 1.021 183 E CA -1.332 55.104 56.400 0.061 0.000 0.887 183 E CB 0.132 29.858 29.700 0.044 0.000 0.997 183 E HN 0.451 nan 8.360 nan 0.000 0.429 184 P HA -0.020 nan 4.420 nan 0.000 0.269 184 P C -0.183 177.081 177.300 -0.060 0.000 1.215 184 P CA 0.161 63.260 63.100 -0.002 0.000 0.780 184 P CB 0.628 32.352 31.700 0.040 0.000 0.898 185 E N 0.255 120.380 120.200 -0.126 0.000 2.452 185 E HA 0.230 4.520 4.350 -0.099 0.000 0.197 185 E C 0.918 177.411 176.600 -0.179 0.000 1.022 185 E CA 0.084 56.414 56.400 -0.116 0.000 0.890 185 E CB 0.396 30.041 29.700 -0.091 0.000 0.918 185 E HN 0.676 nan 8.360 nan 0.000 0.496 186 G N 0.002 108.656 108.800 -0.244 0.000 2.512 186 G HA2 0.058 3.959 3.960 -0.099 0.000 0.186 186 G HA3 0.058 3.959 3.960 -0.099 0.000 0.186 186 G C -1.725 173.030 174.900 -0.242 0.000 1.189 186 G CA -0.959 43.941 45.100 -0.333 0.000 0.994 186 G HN -0.027 nan 8.290 nan 0.000 0.506 187 W N 0.645 121.865 121.300 -0.133 0.000 2.251 187 W HA 0.663 5.260 4.660 -0.104 0.000 0.329 187 W C -0.383 176.024 176.519 -0.188 0.000 1.234 187 W CA -0.999 56.294 57.345 -0.086 0.000 1.228 187 W CB 0.125 29.588 29.460 0.005 0.000 1.135 187 W HN 0.159 nan 8.180 nan 0.000 0.576 188 F N 2.428 122.561 119.950 0.304 0.000 2.375 188 F HA 0.384 4.847 4.527 -0.107 0.000 0.333 188 F C 0.649 176.564 175.800 0.192 0.000 1.104 188 F CA -0.383 57.742 58.000 0.209 0.000 1.149 188 F CB 0.847 39.939 39.000 0.154 0.000 1.190 188 F HN -0.035 nan 8.300 nan 0.000 0.533 189 M N 3.322 123.141 119.600 0.364 0.000 2.378 189 M HA 0.367 4.787 4.480 -0.099 0.000 0.289 189 M C -0.656 175.803 176.300 0.264 0.000 1.136 189 M CA -0.785 54.670 55.300 0.259 0.000 0.917 189 M CB 1.908 34.642 32.600 0.224 0.000 1.669 189 M HN 0.652 nan 8.290 nan 0.000 0.461 190 R N 3.296 123.912 120.500 0.194 0.000 2.585 190 R HA -0.002 4.278 4.340 -0.099 0.000 0.275 190 R C -1.135 175.312 176.300 0.245 0.000 1.018 190 R CA 0.147 56.363 56.100 0.192 0.000 1.072 190 R CB 0.598 30.967 30.300 0.114 0.000 0.953 190 R HN 0.783 nan 8.270 nan 0.000 0.419 191 W N 6.852 128.202 121.300 0.084 0.000 2.387 191 W HA 0.296 4.955 4.660 -0.001 0.000 0.310 191 W C -1.579 174.964 176.519 0.040 0.000 1.181 191 W CA -0.618 56.773 57.345 0.076 0.000 1.333 191 W CB 0.842 30.353 29.460 0.085 0.000 1.286 191 W HN 0.234 nan 8.180 nan 0.000 0.455 192 V N 9.535 129.232 119.914 -0.361 0.000 2.311 192 V HA 0.160 4.221 4.120 -0.099 0.000 0.275 192 V C -1.820 173.902 176.094 -0.620 0.000 1.022 192 V CA -1.879 60.224 62.300 -0.327 0.000 0.830 192 V CB 1.096 32.810 31.823 -0.182 0.000 1.012 192 V HN 0.416 nan 8.190 nan 0.000 0.452 193 P HA 0.076 nan 4.420 nan 0.000 0.265 193 P C -1.213 175.881 177.300 -0.343 0.000 1.193 193 P CA 0.300 63.164 63.100 -0.393 0.000 0.765 193 P CB 0.143 31.779 31.700 -0.107 0.000 0.823 194 Y N 1.756 121.837 120.300 -0.365 0.000 2.373 194 Y HA 0.586 5.075 4.550 -0.101 0.000 0.336 194 Y C 0.491 176.175 175.900 -0.359 0.000 0.979 194 Y CA -0.352 57.526 58.100 -0.371 0.000 1.080 194 Y CB 1.657 39.759 38.460 -0.598 0.000 1.190 194 Y HN 0.493 nan 8.280 nan 0.000 0.446 195 G N 2.365 110.508 108.800 -1.096 0.000 4.213 195 G HA2 0.490 4.391 3.960 -0.099 0.000 0.274 195 G HA3 0.490 4.391 3.960 -0.099 0.000 0.274 195 G C 0.110 174.668 174.900 -0.570 0.000 1.033 195 G CA 0.126 44.842 45.100 -0.640 0.000 0.822 195 G HN 1.482 nan 8.290 nan 0.000 0.432 196 G N -1.333 106.663 108.800 -1.339 0.000 2.555 196 G HA2 0.467 4.368 3.960 -0.099 0.000 0.686 196 G HA3 0.467 4.368 3.960 -0.099 0.000 0.686 196 G C 0.216 175.051 174.900 -0.108 0.000 1.275 196 G CA -0.240 44.612 45.100 -0.412 0.000 0.871 196 G HN 1.091 nan 8.290 nan 0.000 0.603 197 G N -0.969 107.890 108.800 0.098 0.000 2.522 197 G HA2 1.034 4.935 3.960 -0.099 0.000 0.304 197 G HA3 1.034 4.935 3.960 -0.099 0.000 0.304 197 G C 0.124 175.079 174.900 0.092 0.000 1.210 197 G CA 0.475 45.647 45.100 0.121 0.000 0.960 197 G HN 2.307 nan 8.290 nan 0.000 0.497 198 A N -1.008 121.853 122.820 0.069 0.000 2.577 198 A HA 0.542 4.803 4.320 -0.099 0.000 0.297 198 A C -1.105 176.502 177.584 0.037 0.000 1.060 198 A CA -0.458 51.611 52.037 0.053 0.000 0.697 198 A CB 1.447 20.461 19.000 0.023 0.000 1.281 198 A HN 1.107 nan 8.150 nan 0.000 0.402 199 V N 3.864 123.800 119.914 0.036 0.000 2.389 199 V HA 0.153 4.213 4.120 -0.099 0.000 0.264 199 V C 1.194 177.297 176.094 0.015 0.000 1.049 199 V CA 0.025 62.340 62.300 0.025 0.000 0.932 199 V CB 0.650 32.489 31.823 0.026 0.000 1.011 199 V HN 0.823 nan 8.190 nan 0.000 0.475 200 L N 4.369 125.596 121.223 0.007 0.000 2.395 200 L HA 0.321 4.601 4.340 -0.099 0.000 0.218 200 L C 1.325 178.195 176.870 0.000 0.000 1.130 200 L CA 1.062 55.901 54.840 -0.002 0.000 0.826 200 L CB -0.512 41.542 42.059 -0.008 0.000 0.941 200 L HN 0.950 nan 8.230 nan 0.000 0.451 201 G N 0.719 109.522 108.800 0.005 0.000 2.265 201 G HA2 -0.207 3.694 3.960 -0.099 0.000 0.246 201 G HA3 -0.207 3.694 3.960 -0.099 0.000 0.246 201 G C -0.574 174.328 174.900 0.005 0.000 1.299 201 G CA 0.034 45.137 45.100 0.005 0.000 1.117 201 G HN 0.176 nan 8.290 nan 0.000 0.485 202 D N 0.194 120.597 120.400 0.004 0.000 2.339 202 D HA 0.184 4.764 4.640 -0.099 0.000 0.217 202 D C 0.958 177.258 176.300 0.001 0.000 1.050 202 D CA 0.883 54.885 54.000 0.003 0.000 0.856 202 D CB 0.021 40.823 40.800 0.003 0.000 0.922 202 D HN 0.959 nan 8.370 nan 0.000 0.518 203 R N -1.373 119.127 120.500 0.000 0.000 2.716 203 R HA 0.465 4.746 4.340 -0.099 0.000 0.271 203 R C -1.598 174.700 176.300 -0.002 0.000 1.028 203 R CA -1.120 54.979 56.100 -0.001 0.000 0.883 203 R CB 0.464 30.764 30.300 -0.001 0.000 1.250 203 R HN -0.016 nan 8.270 nan 0.000 0.465 204 L N 2.348 123.570 121.223 -0.002 0.000 2.361 204 L HA 0.386 4.667 4.340 -0.099 0.000 0.278 204 L C -2.251 174.615 176.870 -0.007 0.000 1.113 204 L CA -1.399 53.438 54.840 -0.004 0.000 0.849 204 L CB 0.352 42.410 42.059 -0.002 0.000 1.155 204 L HN 0.513 nan 8.230 nan 0.000 0.452 205 P HA 0.146 nan 4.420 nan 0.000 0.264 205 P C -2.492 174.801 177.300 -0.012 0.000 1.193 205 P CA -0.575 62.518 63.100 -0.012 0.000 0.763 205 P CB -0.180 31.509 31.700 -0.018 0.000 0.810 206 P HA 0.104 nan 4.420 nan 0.000 0.279 206 P C -0.704 176.587 177.300 -0.015 0.000 1.252 206 P CA -0.285 62.808 63.100 -0.011 0.000 0.811 206 P CB 0.657 32.351 31.700 -0.010 0.000 1.035 207 V N 3.627 123.532 119.914 -0.015 0.000 2.585 207 V HA 0.079 4.139 4.120 -0.099 0.000 0.296 207 V C -1.259 174.823 176.094 -0.021 0.000 1.035 207 V CA -0.742 61.546 62.300 -0.020 0.000 1.084 207 V CB -0.444 31.368 31.823 -0.019 0.000 0.953 207 V HN 0.671 nan 8.190 nan 0.000 0.483 208 P HA 0.215 nan 4.420 nan 0.000 0.272 208 P C 0.488 177.773 177.300 -0.025 0.000 1.230 208 P CA -0.234 62.852 63.100 -0.024 0.000 0.788 208 P CB 1.118 32.800 31.700 -0.030 0.000 0.949 209 A N 2.735 125.543 122.820 -0.021 0.000 1.898 209 A HA -0.099 4.161 4.320 -0.099 0.000 0.216 209 A C 1.378 178.947 177.584 -0.026 0.000 1.181 209 A CA 1.034 53.059 52.037 -0.020 0.000 0.620 209 A CB -0.491 18.500 19.000 -0.015 0.000 0.819 209 A HN 0.539 nan 8.150 nan 0.000 0.442 210 R N 0.170 120.652 120.500 -0.030 0.000 2.410 210 R HA 0.376 4.657 4.340 -0.099 0.000 0.288 210 R C -2.700 173.565 176.300 -0.059 0.000 1.051 210 R CA -2.060 54.016 56.100 -0.040 0.000 1.021 210 R CB 0.452 30.730 30.300 -0.036 0.000 1.032 210 R HN 0.140 nan 8.270 nan 0.000 0.481 211 P HA -0.047 nan 4.420 nan 0.000 0.265 211 P C -1.120 176.091 177.300 -0.148 0.000 1.193 211 P CA 0.193 63.233 63.100 -0.100 0.000 0.765 211 P CB 0.588 32.224 31.700 -0.105 0.000 0.823 212 E N 1.742 121.854 120.200 -0.146 0.000 2.199 212 E HA 0.429 4.720 4.350 -0.099 0.000 0.269 212 E C -1.380 175.088 176.600 -0.219 0.000 0.899 212 E CA -0.887 55.401 56.400 -0.187 0.000 0.772 212 E CB 1.172 30.807 29.700 -0.108 0.000 1.155 212 E HN 0.065 nan 8.360 nan 0.000 0.408 213 V N 3.067 122.767 119.914 -0.356 0.000 2.417 213 V HA 0.561 4.622 4.120 -0.099 0.000 0.291 213 V C 0.074 176.133 176.094 -0.058 0.000 1.024 213 V CA -0.692 61.451 62.300 -0.262 0.000 0.861 213 V CB 1.224 32.749 31.823 -0.496 0.000 0.985 213 V HN 0.822 nan 8.190 nan 0.000 0.436 214 A N 6.062 128.887 122.820 0.010 0.000 2.316 214 A HA 0.840 5.100 4.320 -0.099 0.000 0.284 214 A C -0.491 177.166 177.584 0.121 0.000 1.115 214 A CA -0.340 51.730 52.037 0.056 0.000 0.812 214 A CB 0.325 19.335 19.000 0.016 0.000 1.064 214 A HN 0.780 nan 8.150 nan 0.000 0.489 215 I N 1.302 121.944 120.570 0.120 0.000 2.439 215 I HA 0.457 4.568 4.170 -0.099 0.000 0.285 215 I C -0.053 176.110 176.117 0.076 0.000 1.021 215 I CA -0.051 61.320 61.300 0.118 0.000 1.091 215 I CB 2.187 40.253 38.000 0.110 0.000 1.242 215 I HN 0.638 nan 8.210 nan 0.000 0.439 216 T N 6.720 121.332 114.554 0.096 0.000 2.916 216 T HA 0.523 4.813 4.350 -0.099 0.000 0.305 216 T C -0.342 174.414 174.700 0.093 0.000 1.119 216 T CA -0.511 61.623 62.100 0.056 0.000 1.008 216 T CB 1.392 70.269 68.868 0.015 0.000 1.129 216 T HN 0.450 nan 8.240 nan 0.000 0.480 217 M N 3.293 122.878 119.600 -0.024 0.000 2.809 217 M HA 0.312 4.733 4.480 -0.099 0.000 0.388 217 M C 1.104 177.030 176.300 -0.624 0.000 1.248 217 M CA 0.023 55.198 55.300 -0.208 0.000 0.885 217 M CB -0.266 32.272 32.600 -0.104 0.000 1.386 217 M HN 1.073 nan 8.290 nan 0.000 0.509 218 G N 1.853 110.452 108.800 -0.335 0.000 2.552 218 G HA2 -0.311 3.589 3.960 -0.099 0.000 0.265 218 G HA3 -0.311 3.589 3.960 -0.099 0.000 0.265 218 G C 0.334 175.200 174.900 -0.057 0.000 1.234 218 G CA 0.779 45.773 45.100 -0.175 0.000 0.944 218 G HN 0.533 nan 8.290 nan 0.000 0.568 219 T N -3.234 111.327 114.554 0.011 0.000 3.144 219 T HA 0.573 4.864 4.350 -0.099 0.000 0.290 219 T C 1.281 176.032 174.700 0.086 0.000 0.966 219 T CA 1.214 63.357 62.100 0.073 0.000 0.907 219 T CB 0.510 69.412 68.868 0.056 0.000 1.152 219 T HN 1.363 nan 8.240 nan 0.000 0.532 220 I N -0.047 120.580 120.570 0.095 0.000 4.922 220 I HA 0.432 4.543 4.170 -0.099 0.000 0.331 220 I C 1.744 177.985 176.117 0.207 0.000 1.260 220 I CA 0.206 61.607 61.300 0.169 0.000 1.366 220 I CB 0.809 38.942 38.000 0.222 0.000 1.386 220 I HN 0.168 nan 8.210 nan 0.000 0.483 221 E N 0.858 121.166 120.200 0.180 0.000 2.051 221 E HA -0.184 4.107 4.350 -0.099 0.000 0.192 221 E C 1.899 178.682 176.600 0.305 0.000 0.991 221 E CA 1.857 58.435 56.400 0.297 0.000 0.799 221 E CB -0.117 29.708 29.700 0.208 0.000 0.748 221 E HN 0.515 nan 8.360 nan 0.000 0.449 222 L N 0.260 121.584 121.223 0.168 0.000 2.240 222 L HA -0.107 4.173 4.340 -0.099 0.000 0.211 222 L C 2.511 179.468 176.870 0.147 0.000 1.106 222 L CA 0.518 55.451 54.840 0.156 0.000 0.793 222 L CB -0.203 41.910 42.059 0.091 0.000 0.927 222 L HN 0.124 nan 8.230 nan 0.000 0.446 223 Q N 0.333 120.213 119.800 0.132 0.000 2.124 223 Q HA -0.136 4.144 4.340 -0.099 0.000 0.202 223 Q C 2.376 178.434 176.000 0.097 0.000 0.977 223 Q CA 1.960 57.826 55.803 0.106 0.000 0.850 223 Q CB -0.347 28.452 28.738 0.102 0.000 0.901 223 Q HN 0.508 nan 8.270 nan 0.000 0.429 224 A N -1.331 121.564 122.820 0.126 0.000 1.943 224 A HA 0.046 4.307 4.320 -0.099 0.000 0.213 224 A C 1.286 178.781 177.584 -0.149 0.000 1.181 224 A CA 0.694 52.736 52.037 0.007 0.000 0.653 224 A CB -0.099 18.912 19.000 0.018 0.000 0.833 224 A HN 0.348 nan 8.150 nan 0.000 0.451 225 F N -0.892 119.132 119.950 0.123 0.000 2.720 225 F HA 0.440 4.908 4.527 -0.099 0.000 0.301 225 F C 1.299 177.143 175.800 0.073 0.000 1.103 225 F CA 0.577 58.636 58.000 0.098 0.000 1.291 225 F CB 0.531 39.588 39.000 0.094 0.000 1.086 225 F HN 0.416 nan 8.300 nan 0.000 0.592 226 G N 0.829 109.757 108.800 0.213 0.000 2.662 226 G HA2 -0.223 3.677 3.960 -0.099 0.000 0.686 226 G HA3 -0.223 3.677 3.960 -0.099 0.000 0.686 226 G C 0.219 175.195 174.900 0.126 0.000 1.271 226 G CA -0.365 44.820 45.100 0.141 0.000 0.816 226 G HN 0.208 nan 8.290 nan 0.000 0.608 227 I N 1.340 121.962 120.570 0.087 0.000 3.291 227 I HA 0.132 4.243 4.170 -0.099 0.000 0.279 227 I C 2.407 178.558 176.117 0.055 0.000 1.294 227 I CA 1.589 62.929 61.300 0.068 0.000 1.428 227 I CB -0.375 37.656 38.000 0.052 0.000 1.070 227 I HN 0.825 nan 8.210 nan 0.000 0.478 228 G N 0.695 109.531 108.800 0.060 0.000 2.469 228 G HA2 -0.361 3.540 3.960 -0.099 0.000 0.220 228 G HA3 -0.361 3.540 3.960 -0.099 0.000 0.220 228 G C 1.732 176.649 174.900 0.029 0.000 1.136 228 G CA 0.766 45.891 45.100 0.042 0.000 0.759 228 G HN 0.537 nan 8.290 nan 0.000 0.562 229 A N -0.177 122.663 122.820 0.033 0.000 1.978 229 A HA 0.044 4.305 4.320 -0.099 0.000 0.220 229 A C 2.498 180.086 177.584 0.006 0.000 1.170 229 A CA 1.759 53.803 52.037 0.011 0.000 0.636 229 A CB -0.559 18.443 19.000 0.004 0.000 0.810 229 A HN 0.475 nan 8.150 nan 0.000 0.448 230 V N -0.191 119.731 119.914 0.013 0.000 3.217 230 V HA -0.132 3.928 4.120 -0.099 0.000 0.264 230 V C 2.041 178.128 176.094 -0.012 0.000 1.135 230 V CA 1.836 64.139 62.300 0.004 0.000 1.142 230 V CB -0.572 31.259 31.823 0.013 0.000 0.754 230 V HN 0.696 nan 8.190 nan 0.000 0.484 231 E N 1.018 121.213 120.200 -0.008 0.000 2.051 231 E HA -0.155 4.135 4.350 -0.099 0.000 0.192 231 E C -0.432 176.149 176.600 -0.032 0.000 0.991 231 E CA 1.788 58.178 56.400 -0.017 0.000 0.799 231 E CB -0.902 28.793 29.700 -0.007 0.000 0.748 231 E HN 0.588 nan 8.360 nan 0.000 0.449 232 P HA -0.110 nan 4.420 nan 0.000 0.221 232 P C 1.310 178.577 177.300 -0.054 0.000 1.150 232 P CA 1.138 64.216 63.100 -0.037 0.000 0.800 232 P CB -0.012 31.672 31.700 -0.028 0.000 0.787 233 I N -0.564 119.974 120.570 -0.053 0.000 2.252 233 I HA -0.193 3.918 4.170 -0.099 0.000 0.245 233 I C 2.550 178.585 176.117 -0.136 0.000 1.102 233 I CA 1.284 62.540 61.300 -0.074 0.000 1.385 233 I CB -0.544 37.430 38.000 -0.043 0.000 1.064 233 I HN -0.184 nan 8.210 nan 0.000 0.414 234 I N 0.767 121.266 120.570 -0.119 0.000 2.315 234 I HA -0.248 3.862 4.170 -0.099 0.000 0.248 234 I C 2.779 178.794 176.117 -0.169 0.000 1.117 234 I CA 1.188 62.391 61.300 -0.161 0.000 1.404 234 I CB -0.444 37.500 38.000 -0.094 0.000 1.071 234 I HN 0.170 nan 8.210 nan 0.000 0.419 235 A N 0.791 123.543 122.820 -0.113 0.000 1.902 235 A HA -0.135 4.126 4.320 -0.099 0.000 0.217 235 A C 2.548 180.064 177.584 -0.113 0.000 1.181 235 A CA 1.776 53.757 52.037 -0.093 0.000 0.623 235 A CB -0.752 18.212 19.000 -0.059 0.000 0.818 235 A HN 0.417 nan 8.150 nan 0.000 0.443 236 A N -0.107 122.639 122.820 -0.122 0.000 1.898 236 A HA 0.185 4.445 4.320 -0.099 0.000 0.216 236 A C 2.501 179.970 177.584 -0.193 0.000 1.181 236 A CA 1.983 53.950 52.037 -0.116 0.000 0.620 236 A CB -1.016 17.932 19.000 -0.087 0.000 0.819 236 A HN 1.056 nan 8.150 nan 0.000 0.442 237 A N -0.396 122.197 122.820 -0.377 0.000 1.940 237 A HA 0.077 4.338 4.320 -0.099 0.000 0.219 237 A C 2.362 179.666 177.584 -0.466 0.000 1.176 237 A CA 1.895 53.443 52.037 -0.814 0.000 0.631 237 A CB -1.379 16.731 19.000 -1.483 0.000 0.814 237 A HN 0.808 nan 8.150 nan 0.000 0.446 238 G N -0.687 107.951 108.800 -0.269 0.000 2.498 238 G HA2 -0.132 3.769 3.960 -0.099 0.000 0.219 238 G HA3 -0.132 3.769 3.960 -0.099 0.000 0.219 238 G C 1.227 176.097 174.900 -0.050 0.000 1.119 238 G CA 0.882 45.911 45.100 -0.119 0.000 0.766 238 G HN 0.704 nan 8.290 nan 0.000 0.552 239 E N -0.645 119.522 120.200 -0.054 0.000 2.474 239 E HA 0.147 4.437 4.350 -0.099 0.000 0.194 239 E C -0.027 176.589 176.600 0.027 0.000 1.041 239 E CA -0.307 56.086 56.400 -0.011 0.000 0.874 239 E CB 0.806 30.495 29.700 -0.019 0.000 0.914 239 E HN 0.199 nan 8.360 nan 0.000 0.498 240 V N 2.050 122.003 119.914 0.064 0.000 2.481 240 V HA 0.044 4.105 4.120 -0.099 0.000 0.286 240 V C -0.042 176.156 176.094 0.173 0.000 1.042 240 V CA -0.683 61.705 62.300 0.145 0.000 0.928 240 V CB 1.531 33.517 31.823 0.271 0.000 0.986 240 V HN -0.001 nan 8.190 nan 0.000 0.462 241 D N 3.924 124.388 120.400 0.107 0.000 2.608 241 D HA 0.508 5.088 4.640 -0.099 0.000 0.224 241 D C -0.014 176.321 176.300 0.058 0.000 1.123 241 D CA 0.453 54.499 54.000 0.077 0.000 1.030 241 D CB -0.028 40.796 40.800 0.041 0.000 1.093 241 D HN 0.800 nan 8.370 nan 0.000 0.497 242 A N 2.242 125.114 122.820 0.087 0.000 2.599 242 A HA 0.516 4.776 4.320 -0.099 0.000 0.290 242 A C -1.263 176.289 177.584 -0.054 0.000 1.101 242 A CA -0.950 51.048 52.037 -0.065 0.000 0.674 242 A CB 1.212 20.069 19.000 -0.238 0.000 1.277 242 A HN 0.212 nan 8.150 nan 0.000 0.419 243 D N 0.088 120.377 120.400 -0.184 0.000 2.175 243 D HA 0.691 5.271 4.640 -0.099 0.000 0.248 243 D C -1.188 174.932 176.300 -0.299 0.000 1.047 243 D CA 0.611 54.561 54.000 -0.083 0.000 0.883 243 D CB 1.028 41.796 40.800 -0.053 0.000 1.180 243 D HN 0.283 nan 8.370 nan 0.000 0.438 244 F N 0.142 120.090 119.950 -0.004 0.000 2.563 244 F HA 0.435 4.899 4.527 -0.105 0.000 0.316 244 F C -0.046 175.750 175.800 -0.006 0.000 1.076 244 F CA -1.170 56.828 58.000 -0.004 0.000 0.921 244 F CB 2.081 41.081 39.000 -0.001 0.000 1.209 244 F HN -0.046 nan 8.300 nan 0.000 0.462 245 V N 4.879 124.886 119.914 0.155 0.000 2.483 245 V HA 0.566 4.627 4.120 -0.099 0.000 0.297 245 V C -1.573 174.570 176.094 0.083 0.000 1.027 245 V CA -0.755 61.595 62.300 0.084 0.000 0.855 245 V CB 1.545 33.382 31.823 0.023 0.000 0.995 245 V HN 0.633 nan 8.190 nan 0.000 0.424 246 L N 7.223 128.485 121.223 0.065 0.000 2.265 246 L HA 0.829 5.109 4.340 -0.099 0.000 0.288 246 L C 0.344 177.223 176.870 0.015 0.000 1.058 246 L CA 0.432 55.300 54.840 0.045 0.000 0.809 246 L CB 1.161 43.242 42.059 0.036 0.000 1.179 246 L HN 0.815 nan 8.230 nan 0.000 0.429 247 A N 6.599 129.418 122.820 -0.002 0.000 2.842 247 A HA 0.467 4.727 4.320 -0.099 0.000 0.339 247 A C 0.056 177.611 177.584 -0.049 0.000 1.177 247 A CA -0.400 51.609 52.037 -0.046 0.000 0.797 247 A CB -0.154 18.793 19.000 -0.089 0.000 1.094 247 A HN 0.792 nan 8.150 nan 0.000 0.474 248 L N 1.640 122.856 121.223 -0.012 0.000 2.685 248 L HA 0.345 4.625 4.340 -0.099 0.000 0.233 248 L C 1.530 178.433 176.870 0.054 0.000 1.173 248 L CA 0.434 55.282 54.840 0.012 0.000 0.961 248 L CB -0.621 41.456 42.059 0.030 0.000 1.217 248 L HN 0.932 nan 8.230 nan 0.000 0.478 249 G N 1.033 109.856 108.800 0.038 0.000 2.531 249 G HA2 -0.336 3.565 3.960 -0.099 0.000 0.274 249 G HA3 -0.336 3.565 3.960 -0.099 0.000 0.274 249 G C 0.304 175.386 174.900 0.304 0.000 1.159 249 G CA 0.333 45.570 45.100 0.228 0.000 0.969 249 G HN 0.285 nan 8.290 nan 0.000 0.554 250 D N 0.525 121.137 120.400 0.354 0.000 2.349 250 D HA 0.197 4.777 4.640 -0.099 0.000 0.224 250 D C 1.277 177.661 176.300 0.141 0.000 1.029 250 D CA 0.068 54.198 54.000 0.217 0.000 0.879 250 D CB -0.007 40.890 40.800 0.162 0.000 0.906 250 D HN 0.342 nan 8.370 nan 0.000 0.528 251 L N 1.643 122.946 121.223 0.133 0.000 2.499 251 L HA 0.024 4.304 4.340 -0.099 0.000 0.273 251 L C 0.161 177.076 176.870 0.075 0.000 1.195 251 L CA -0.064 54.832 54.840 0.093 0.000 0.882 251 L CB 0.585 42.693 42.059 0.083 0.000 1.133 251 L HN -0.214 nan 8.230 nan 0.000 0.483 252 D N 4.557 124.994 120.400 0.062 0.000 2.358 252 D HA 0.032 4.612 4.640 -0.099 0.000 0.258 252 D C 0.980 177.307 176.300 0.045 0.000 1.223 252 D CA 0.134 54.164 54.000 0.050 0.000 0.886 252 D CB 0.492 41.317 40.800 0.042 0.000 1.120 252 D HN 0.507 nan 8.370 nan 0.000 0.482 253 I N 0.621 121.216 120.570 0.041 0.000 3.875 253 I HA 0.074 4.184 4.170 -0.099 0.000 0.329 253 I C 1.227 177.361 176.117 0.028 0.000 1.295 253 I CA -0.432 60.888 61.300 0.034 0.000 1.129 253 I CB 0.127 38.146 38.000 0.032 0.000 1.008 253 I HN 0.054 nan 8.210 nan 0.000 0.413 254 S N 2.690 118.407 115.700 0.028 0.000 2.392 254 S HA -0.096 4.314 4.470 -0.099 0.000 0.232 254 S C -0.335 174.278 174.600 0.021 0.000 1.041 254 S CA 1.878 60.092 58.200 0.023 0.000 1.026 254 S CB -1.387 61.827 63.200 0.023 0.000 0.845 254 S HN 0.483 nan 8.310 nan 0.000 0.465 255 P HA 0.021 nan 4.420 nan 0.000 0.225 255 P C 0.936 178.246 177.300 0.018 0.000 1.148 255 P CA 0.725 63.838 63.100 0.021 0.000 0.779 255 P CB -0.117 31.599 31.700 0.026 0.000 0.780 256 L N -2.553 118.680 121.223 0.017 0.000 2.395 256 L HA 0.099 4.380 4.340 -0.099 0.000 0.218 256 L C 1.639 178.514 176.870 0.008 0.000 1.130 256 L CA 0.536 55.382 54.840 0.011 0.000 0.826 256 L CB -1.289 40.776 42.059 0.010 0.000 0.941 256 L HN 0.114 nan 8.230 nan 0.000 0.451 257 G N 0.317 109.124 108.800 0.010 0.000 2.564 257 G HA2 -0.310 3.591 3.960 -0.099 0.000 0.273 257 G HA3 -0.310 3.591 3.960 -0.099 0.000 0.273 257 G C 0.052 174.956 174.900 0.007 0.000 1.242 257 G CA 0.003 45.108 45.100 0.009 0.000 0.951 257 G HN 0.166 nan 8.290 nan 0.000 0.564 258 T N 1.826 116.383 114.554 0.005 0.000 2.814 258 T HA 0.488 4.779 4.350 -0.099 0.000 0.297 258 T C 0.943 175.643 174.700 0.000 0.000 0.956 258 T CA 0.001 62.104 62.100 0.005 0.000 1.123 258 T CB 0.510 69.381 68.868 0.004 0.000 0.902 258 T HN 0.561 nan 8.240 nan 0.000 0.528 259 L N 4.829 126.053 121.223 0.002 0.000 2.453 259 L HA 0.330 4.610 4.340 -0.099 0.000 0.261 259 L C -1.707 175.159 176.870 -0.006 0.000 1.179 259 L CA -2.183 52.655 54.840 -0.004 0.000 0.813 259 L CB -0.256 41.804 42.059 0.003 0.000 1.110 259 L HN 0.384 nan 8.230 nan 0.000 0.466 260 P HA 0.037 nan 4.420 nan 0.000 0.267 260 P C 0.046 177.351 177.300 0.009 0.000 1.201 260 P CA -0.008 63.084 63.100 -0.014 0.000 0.775 260 P CB 0.447 32.122 31.700 -0.041 0.000 0.854 261 R N 1.705 122.215 120.500 0.016 0.000 2.189 261 R HA -0.087 4.194 4.340 -0.099 0.000 0.223 261 R C 1.260 177.586 176.300 0.044 0.000 1.092 261 R CA 1.131 57.246 56.100 0.025 0.000 0.989 261 R CB -0.432 29.881 30.300 0.022 0.000 0.876 261 R HN 0.581 nan 8.270 nan 0.000 0.457 262 N N -0.057 118.681 118.700 0.064 0.000 2.314 262 N HA -0.005 4.676 4.740 -0.099 0.000 0.200 262 N C -0.555 175.057 175.510 0.171 0.000 1.135 262 N CA 0.152 53.272 53.050 0.115 0.000 0.835 262 N CB 0.660 39.242 38.487 0.158 0.000 0.989 262 N HN -0.119 nan 8.380 nan 0.000 0.478 263 V N 1.841 121.820 119.914 0.107 0.000 2.407 263 V HA 0.398 4.459 4.120 -0.099 0.000 0.291 263 V C 0.064 176.202 176.094 0.073 0.000 1.018 263 V CA -1.006 61.362 62.300 0.114 0.000 0.842 263 V CB 1.429 33.274 31.823 0.036 0.000 0.996 263 V HN 0.348 nan 8.190 nan 0.000 0.426 264 R N 3.928 124.475 120.500 0.078 0.000 2.787 264 R HA 0.953 5.233 4.340 -0.099 0.000 0.271 264 R C -0.575 175.750 176.300 0.042 0.000 0.993 264 R CA -0.591 55.537 56.100 0.048 0.000 0.993 264 R CB 2.144 32.466 30.300 0.037 0.000 1.155 264 R HN 0.645 nan 8.270 nan 0.000 0.486 265 A N 1.655 124.493 122.820 0.030 0.000 2.356 265 A HA 0.673 4.933 4.320 -0.099 0.000 0.323 265 A C -0.432 177.162 177.584 0.018 0.000 1.119 265 A CA -0.672 51.380 52.037 0.025 0.000 0.790 265 A CB 1.746 20.761 19.000 0.025 0.000 1.273 265 A HN 0.768 nan 8.150 nan 0.000 0.452 266 V N -0.652 119.268 119.914 0.010 0.000 3.001 266 V HA 0.965 5.025 4.120 -0.099 0.000 0.314 266 V C 0.506 176.610 176.094 0.017 0.000 1.099 266 V CA -0.014 62.289 62.300 0.006 0.000 0.989 266 V CB 1.182 32.993 31.823 -0.019 0.000 1.040 266 V HN 1.356 nan 8.190 nan 0.000 0.434 267 G N 0.545 109.370 108.800 0.041 0.000 2.531 267 G HA2 0.268 4.169 3.960 -0.099 0.000 0.253 267 G HA3 0.268 4.169 3.960 -0.099 0.000 0.253 267 G C -0.406 174.551 174.900 0.094 0.000 1.439 267 G CA -0.722 44.431 45.100 0.088 0.000 1.056 267 G HN 1.001 nan 8.290 nan 0.000 0.555 268 W N 1.350 122.667 121.300 0.029 0.000 2.385 268 W HA 0.330 4.935 4.660 -0.092 0.000 0.336 268 W C -1.017 175.512 176.519 0.017 0.000 1.351 268 W CA 0.548 57.913 57.345 0.033 0.000 1.295 268 W CB -0.144 29.344 29.460 0.048 0.000 1.239 268 W HN 0.228 nan 8.180 nan 0.000 0.565 269 T N 7.846 122.029 114.554 -0.619 0.000 2.971 269 T HA 0.237 4.528 4.350 -0.099 0.000 0.304 269 T C -2.548 171.836 174.700 -0.526 0.000 1.038 269 T CA -1.127 60.762 62.100 -0.351 0.000 1.007 269 T CB 2.097 70.827 68.868 -0.230 0.000 1.055 269 T HN 0.124 nan 8.240 nan 0.000 0.451 270 P HA 0.107 nan 4.420 nan 0.000 0.264 270 P C 0.804 177.927 177.300 -0.296 0.000 1.193 270 P CA -0.434 62.511 63.100 -0.260 0.000 0.763 270 P CB 0.522 32.083 31.700 -0.232 0.000 0.810 271 L N 4.813 125.920 121.223 -0.193 0.000 2.046 271 L HA -0.203 4.077 4.340 -0.099 0.000 0.208 271 L C 2.354 179.182 176.870 -0.070 0.000 1.077 271 L CA 1.845 56.607 54.840 -0.130 0.000 0.747 271 L CB -1.220 40.812 42.059 -0.044 0.000 0.896 271 L HN 0.549 nan 8.230 nan 0.000 0.432 272 H N -1.809 117.239 119.070 -0.036 0.000 2.456 272 H HA -0.112 4.381 4.556 -0.106 0.000 0.296 272 H C 1.871 177.184 175.328 -0.024 0.000 1.079 272 H CA 1.734 57.777 56.048 -0.008 0.000 1.322 272 H CB -1.150 28.622 29.762 0.018 0.000 1.388 272 H HN 0.527 nan 8.280 nan 0.000 0.538 273 T N -0.382 113.787 114.554 -0.641 0.000 2.777 273 T HA -0.127 4.164 4.350 -0.099 0.000 0.266 273 T C 2.175 176.761 174.700 -0.190 0.000 1.040 273 T CA 0.967 62.826 62.100 -0.401 0.000 1.141 273 T CB -0.680 67.943 68.868 -0.408 0.000 0.868 273 T HN 0.217 nan 8.240 nan 0.000 0.444 274 L N 1.055 122.173 121.223 -0.175 0.000 2.017 274 L HA 0.193 4.473 4.340 -0.099 0.000 0.208 274 L C 2.399 179.226 176.870 -0.071 0.000 1.073 274 L CA 1.623 56.396 54.840 -0.112 0.000 0.745 274 L CB -0.762 41.225 42.059 -0.119 0.000 0.894 274 L HN 0.333 nan 8.230 nan 0.000 0.432 275 L N -0.823 120.368 121.223 -0.053 0.000 2.376 275 L HA -0.117 4.163 4.340 -0.099 0.000 0.219 275 L C 2.593 179.456 176.870 -0.012 0.000 1.133 275 L CA 0.623 55.450 54.840 -0.022 0.000 0.816 275 L CB -0.611 41.449 42.059 0.002 0.000 0.933 275 L HN 0.345 nan 8.230 nan 0.000 0.449 276 R N 0.683 121.175 120.500 -0.013 0.000 2.127 276 R HA -0.160 4.120 4.340 -0.099 0.000 0.238 276 R C 1.640 177.932 176.300 -0.014 0.000 1.134 276 R CA 1.865 57.964 56.100 -0.001 0.000 0.975 276 R CB -0.025 30.274 30.300 -0.002 0.000 0.865 276 R HN 0.426 nan 8.270 nan 0.000 0.447 277 T N -3.288 111.250 114.554 -0.027 0.000 3.174 277 T HA 0.295 4.586 4.350 -0.099 0.000 0.269 277 T C 0.260 174.936 174.700 -0.040 0.000 1.017 277 T CA -0.701 61.381 62.100 -0.031 0.000 0.899 277 T CB -0.247 68.601 68.868 -0.033 0.000 1.077 277 T HN 0.048 nan 8.240 nan 0.000 0.552 278 C N 0.619 119.896 119.300 -0.040 0.000 2.399 278 C HA 0.702 5.103 4.460 -0.099 0.000 0.348 278 C C 2.008 176.969 174.990 -0.049 0.000 1.183 278 C CA -0.515 58.472 59.018 -0.052 0.000 2.023 278 C CB 1.481 29.193 27.740 -0.046 0.000 2.361 278 C HN 0.550 nan 8.230 nan 0.000 0.521 279 T N -0.195 114.318 114.554 -0.068 0.000 3.037 279 T HA 0.446 4.737 4.350 -0.099 0.000 0.252 279 T C 0.272 174.942 174.700 -0.050 0.000 1.073 279 T CA 1.111 63.174 62.100 -0.061 0.000 1.091 279 T CB -0.011 68.808 68.868 -0.081 0.000 0.935 279 T HN 0.996 nan 8.240 nan 0.000 0.488 280 A N -0.411 122.379 122.820 -0.050 0.000 2.540 280 A HA 0.699 4.960 4.320 -0.099 0.000 0.291 280 A C -1.808 175.777 177.584 0.002 0.000 1.083 280 A CA -0.521 51.502 52.037 -0.022 0.000 0.650 280 A CB 1.270 20.256 19.000 -0.022 0.000 1.292 280 A HN 0.408 nan 8.150 nan 0.000 0.435 281 V N 0.257 120.199 119.914 0.047 0.000 2.808 281 V HA 0.688 4.749 4.120 -0.099 0.000 0.308 281 V C -1.461 174.727 176.094 0.156 0.000 1.099 281 V CA -0.463 61.895 62.300 0.097 0.000 0.920 281 V CB 1.954 33.829 31.823 0.087 0.000 1.014 281 V HN 1.109 nan 8.190 nan 0.000 0.425 282 V N 7.337 127.349 119.914 0.163 0.000 2.398 282 V HA 0.737 4.797 4.120 -0.099 0.000 0.286 282 V C -0.228 175.987 176.094 0.201 0.000 1.026 282 V CA 0.003 62.381 62.300 0.130 0.000 0.868 282 V CB 1.255 33.147 31.823 0.116 0.000 0.982 282 V HN 1.256 nan 8.190 nan 0.000 0.443 283 H N 1.549 120.661 119.070 0.070 0.000 2.984 283 H HA 0.517 4.939 4.556 -0.223 0.000 0.277 283 H C 0.437 175.864 175.328 0.165 0.000 1.502 283 H CA -0.515 55.617 56.048 0.140 0.000 1.195 283 H CB 0.820 30.682 29.762 0.166 0.000 1.866 283 H HN 0.490 nan 8.280 nan 0.000 0.594 284 H N -1.372 117.758 119.070 0.099 0.000 2.562 284 H HA 0.308 4.815 4.556 -0.082 0.000 0.267 284 H C 1.142 176.464 175.328 -0.010 0.000 0.959 284 H CA 0.458 56.522 56.048 0.026 0.000 1.204 284 H CB 0.264 30.084 29.762 0.097 0.000 1.430 284 H HN 1.165 nan 8.280 nan 0.000 0.545 285 G N 0.169 108.766 108.800 -0.338 0.000 2.168 285 G HA2 -0.194 3.706 3.960 -0.099 0.000 0.197 285 G HA3 -0.194 3.706 3.960 -0.099 0.000 0.197 285 G C 0.747 175.465 174.900 -0.304 0.000 0.997 285 G CA -0.002 44.938 45.100 -0.266 0.000 0.658 285 G HN 0.814 nan 8.290 nan 0.000 0.513 286 G N 0.141 108.487 108.800 -0.756 0.000 2.353 286 G HA2 0.500 4.401 3.960 -0.099 0.000 0.239 286 G HA3 0.500 4.401 3.960 -0.099 0.000 0.239 286 G C 1.349 176.210 174.900 -0.065 0.000 1.295 286 G CA 0.453 45.377 45.100 -0.294 0.000 0.884 286 G HN 1.201 nan 8.290 nan 0.000 0.537 287 G N 1.746 110.551 108.800 0.008 0.000 2.422 287 G HA2 -0.064 3.837 3.960 -0.099 0.000 0.218 287 G HA3 -0.064 3.837 3.960 -0.099 0.000 0.218 287 G C 1.758 176.611 174.900 -0.079 0.000 1.146 287 G CA 1.335 46.474 45.100 0.066 0.000 0.769 287 G HN 0.928 nan 8.290 nan 0.000 0.547 288 G N 0.049 108.834 108.800 -0.025 0.000 2.408 288 G HA2 -0.107 3.793 3.960 -0.099 0.000 0.217 288 G HA3 -0.107 3.793 3.960 -0.099 0.000 0.217 288 G C 1.828 176.692 174.900 -0.061 0.000 1.150 288 G CA 1.680 46.773 45.100 -0.012 0.000 0.776 288 G HN 0.384 nan 8.290 nan 0.000 0.542 289 T N 0.857 115.367 114.554 -0.073 0.000 2.777 289 T HA -0.073 4.217 4.350 -0.099 0.000 0.266 289 T C 2.569 177.025 174.700 -0.407 0.000 1.040 289 T CA 1.041 62.997 62.100 -0.240 0.000 1.141 289 T CB -0.219 68.442 68.868 -0.345 0.000 0.868 289 T HN 0.052 nan 8.240 nan 0.000 0.444 290 V N 1.894 121.608 119.914 -0.335 0.000 2.282 290 V HA -0.211 3.850 4.120 -0.099 0.000 0.249 290 V C 2.602 178.478 176.094 -0.364 0.000 1.057 290 V CA 1.526 63.670 62.300 -0.261 0.000 1.032 290 V CB -0.541 31.152 31.823 -0.216 0.000 0.645 290 V HN 0.428 nan 8.190 nan 0.000 0.447 291 M N -0.538 118.744 119.600 -0.530 0.000 2.175 291 M HA -0.105 4.315 4.480 -0.099 0.000 0.264 291 M C 2.224 178.263 176.300 -0.435 0.000 1.063 291 M CA 1.758 56.603 55.300 -0.758 0.000 1.119 291 M CB -1.686 29.908 32.600 -1.678 0.000 1.377 291 M HN 0.393 nan 8.290 nan 0.000 0.415 292 T N 0.922 115.368 114.554 -0.179 0.000 2.904 292 T HA 0.026 4.317 4.350 -0.099 0.000 0.267 292 T C 1.910 176.631 174.700 0.035 0.000 1.059 292 T CA 1.312 63.503 62.100 0.151 0.000 1.137 292 T CB -0.174 68.851 68.868 0.261 0.000 0.879 292 T HN 0.456 nan 8.240 nan 0.000 0.467 293 A N 1.213 123.990 122.820 -0.073 0.000 1.898 293 A HA 0.018 4.279 4.320 -0.099 0.000 0.216 293 A C 2.233 179.788 177.584 -0.049 0.000 1.181 293 A CA 1.059 53.061 52.037 -0.058 0.000 0.620 293 A CB -0.696 18.258 19.000 -0.078 0.000 0.819 293 A HN 0.506 nan 8.150 nan 0.000 0.442 294 I N -0.307 120.208 120.570 -0.092 0.000 2.226 294 I HA -0.252 3.858 4.170 -0.099 0.000 0.245 294 I C 2.255 178.365 176.117 -0.012 0.000 1.100 294 I CA 1.875 63.127 61.300 -0.079 0.000 1.374 294 I CB -0.395 37.518 38.000 -0.145 0.000 1.057 294 I HN 0.408 nan 8.210 nan 0.000 0.413 295 D N 1.015 121.441 120.400 0.044 0.000 2.149 295 D HA -0.200 4.381 4.640 -0.099 0.000 0.198 295 D C 2.073 178.412 176.300 0.064 0.000 0.990 295 D CA 1.432 55.490 54.000 0.097 0.000 0.839 295 D CB 0.101 41.021 40.800 0.201 0.000 0.948 295 D HN 0.331 nan 8.370 nan 0.000 0.460 296 A N -0.677 122.174 122.820 0.051 0.000 2.119 296 A HA 0.339 4.600 4.320 -0.099 0.000 0.216 296 A C 1.901 179.492 177.584 0.012 0.000 1.152 296 A CA 1.124 53.182 52.037 0.035 0.000 0.708 296 A CB -0.616 18.402 19.000 0.030 0.000 0.805 296 A HN 0.543 nan 8.150 nan 0.000 0.460 297 G N -0.376 108.425 108.800 0.001 0.000 2.182 297 G HA2 -0.212 3.689 3.960 -0.099 0.000 0.248 297 G HA3 -0.212 3.689 3.960 -0.099 0.000 0.248 297 G C 0.087 174.977 174.900 -0.017 0.000 1.042 297 G CA 0.413 45.506 45.100 -0.011 0.000 0.775 297 G HN 1.429 nan 8.290 nan 0.000 0.501 298 I N -3.080 117.478 120.570 -0.019 0.000 2.740 298 I HA 0.809 4.919 4.170 -0.099 0.000 0.303 298 I C -2.487 173.618 176.117 -0.021 0.000 1.044 298 I CA -3.397 57.891 61.300 -0.020 0.000 1.064 298 I CB 2.078 40.069 38.000 -0.016 0.000 1.249 298 I HN -0.142 nan 8.210 nan 0.000 0.433 299 P HA 0.169 nan 4.420 nan 0.000 0.269 299 P C -1.568 175.733 177.300 0.001 0.000 1.215 299 P CA -0.107 62.982 63.100 -0.018 0.000 0.780 299 P CB 0.482 32.170 31.700 -0.020 0.000 0.898 300 Q N 0.973 120.775 119.800 0.003 0.000 2.389 300 Q HA 0.708 4.989 4.340 -0.099 0.000 0.277 300 Q C -1.744 174.244 176.000 -0.021 0.000 1.082 300 Q CA -1.231 54.596 55.803 0.042 0.000 0.810 300 Q CB 1.776 30.589 28.738 0.125 0.000 1.374 300 Q HN 0.211 nan 8.270 nan 0.000 0.422 301 L N 2.320 123.518 121.223 -0.041 0.000 2.333 301 L HA 0.487 4.768 4.340 -0.099 0.000 0.280 301 L C -1.939 174.782 176.870 -0.248 0.000 1.004 301 L CA -0.716 54.063 54.840 -0.101 0.000 0.820 301 L CB 1.611 43.646 42.059 -0.041 0.000 1.247 301 L HN 0.688 nan 8.230 nan 0.000 0.416 302 L N 6.170 127.221 121.223 -0.286 0.000 2.264 302 L HA 0.724 5.005 4.340 -0.099 0.000 0.287 302 L C 0.253 177.002 176.870 -0.201 0.000 1.039 302 L CA 0.072 54.683 54.840 -0.382 0.000 0.829 302 L CB 1.209 43.064 42.059 -0.340 0.000 1.211 302 L HN 0.813 nan 8.230 nan 0.000 0.427 303 A N 5.572 128.303 122.820 -0.149 0.000 3.216 303 A HA 0.639 4.899 4.320 -0.099 0.000 0.321 303 A C -2.562 175.004 177.584 -0.031 0.000 1.042 303 A CA -1.069 50.924 52.037 -0.073 0.000 0.838 303 A CB -0.088 18.880 19.000 -0.052 0.000 1.136 303 A HN 0.355 nan 8.150 nan 0.000 0.483 304 P HA 0.040 nan 4.420 nan 0.000 0.272 304 P C -0.305 176.972 177.300 -0.038 0.000 1.240 304 P CA -0.070 63.041 63.100 0.018 0.000 0.791 304 P CB 0.621 32.333 31.700 0.020 0.000 0.978 305 D N 1.917 122.276 120.400 -0.068 0.000 2.583 305 D HA -0.076 4.505 4.640 -0.099 0.000 0.232 305 D C -1.036 175.148 176.300 -0.195 0.000 1.128 305 D CA -0.784 53.120 54.000 -0.160 0.000 0.859 305 D CB 0.535 41.158 40.800 -0.295 0.000 1.169 305 D HN 0.202 nan 8.370 nan 0.000 0.481 306 P HA -0.093 nan 4.420 nan 0.000 0.228 306 P C 0.798 178.009 177.300 -0.147 0.000 1.151 306 P CA 0.844 63.875 63.100 -0.115 0.000 0.770 306 P CB 0.212 31.868 31.700 -0.072 0.000 0.786 307 R N -0.761 119.577 120.500 -0.270 0.000 2.276 307 R HA 0.067 4.348 4.340 -0.099 0.000 0.196 307 R C 0.753 176.872 176.300 -0.301 0.000 0.961 307 R CA 0.000 55.946 56.100 -0.257 0.000 1.024 307 R CB -0.255 29.905 30.300 -0.233 0.000 0.940 307 R HN 0.111 nan 8.270 nan 0.000 0.480 308 D N 0.993 121.121 120.400 -0.453 0.000 2.325 308 D HA 0.001 4.582 4.640 -0.099 0.000 0.251 308 D C 0.406 176.722 176.300 0.027 0.000 1.196 308 D CA 0.124 54.022 54.000 -0.171 0.000 0.866 308 D CB 1.130 41.850 40.800 -0.134 0.000 1.101 308 D HN -0.068 nan 8.370 nan 0.000 0.476 309 Q N 3.163 123.017 119.800 0.090 0.000 2.319 309 Q HA 0.057 4.337 4.340 -0.099 0.000 0.202 309 Q C 0.489 176.297 176.000 -0.321 0.000 0.896 309 Q CA 0.121 55.841 55.803 -0.139 0.000 0.942 309 Q CB 0.223 28.832 28.738 -0.215 0.000 1.083 309 Q HN 0.559 nan 8.270 nan 0.000 0.510 310 F N 0.587 120.549 119.950 0.020 0.000 2.641 310 F HA 0.150 4.613 4.527 -0.106 0.000 0.302 310 F C 1.033 176.952 175.800 0.198 0.000 1.098 310 F CA 0.146 58.220 58.000 0.123 0.000 1.318 310 F CB 0.851 39.896 39.000 0.076 0.000 1.035 310 F HN -0.097 nan 8.300 nan 0.000 0.551 311 Q N -1.392 118.520 119.800 0.186 0.000 2.186 311 Q HA 0.075 4.356 4.340 -0.099 0.000 0.241 311 Q C 0.839 176.809 176.000 -0.050 0.000 0.849 311 Q CA 0.170 56.002 55.803 0.049 0.000 1.053 311 Q CB -0.268 28.486 28.738 0.027 0.000 1.146 311 Q HN 0.468 nan 8.270 nan 0.000 0.475 312 H N 0.302 119.270 119.070 -0.171 0.000 2.520 312 H HA 0.000 4.503 4.556 -0.089 0.000 0.279 312 H C 1.886 177.067 175.328 -0.245 0.000 0.990 312 H CA 1.868 57.807 56.048 -0.182 0.000 1.288 312 H CB 0.704 30.374 29.762 -0.153 0.000 1.446 312 H HN 0.239 nan 8.280 nan 0.000 0.538 313 T N -2.710 111.601 114.554 -0.406 0.000 3.035 313 T HA 0.063 4.353 4.350 -0.099 0.000 0.268 313 T C 1.909 176.441 174.700 -0.281 0.000 1.109 313 T CA 0.664 62.491 62.100 -0.456 0.000 1.119 313 T CB -0.241 68.124 68.868 -0.838 0.000 0.900 313 T HN 0.326 nan 8.240 nan 0.000 0.503 314 A N 1.064 123.770 122.820 -0.189 0.000 2.218 314 A HA 0.317 4.577 4.320 -0.099 0.000 0.209 314 A C 2.430 179.929 177.584 -0.141 0.000 1.168 314 A CA -0.020 52.013 52.037 -0.007 0.000 0.804 314 A CB -0.358 18.680 19.000 0.063 0.000 0.834 314 A HN 0.479 nan 8.150 nan 0.000 0.482 315 R N -0.179 120.163 120.500 -0.264 0.000 2.066 315 R HA -0.119 4.162 4.340 -0.099 0.000 0.232 315 R C 2.153 178.331 176.300 -0.204 0.000 1.131 315 R CA 1.523 57.464 56.100 -0.265 0.000 0.955 315 R CB -0.256 29.817 30.300 -0.379 0.000 0.851 315 R HN 0.721 nan 8.270 nan 0.000 0.432 316 E N 0.640 120.714 120.200 -0.210 0.000 2.085 316 E HA -0.212 4.078 4.350 -0.099 0.000 0.194 316 E C 1.904 178.448 176.600 -0.093 0.000 0.994 316 E CA 1.310 57.634 56.400 -0.127 0.000 0.801 316 E CB -0.022 29.619 29.700 -0.097 0.000 0.743 316 E HN 0.381 nan 8.360 nan 0.000 0.453 317 A N 0.392 123.160 122.820 -0.086 0.000 1.898 317 A HA -0.102 4.158 4.320 -0.099 0.000 0.216 317 A C 2.395 179.921 177.584 -0.097 0.000 1.181 317 A CA 1.194 53.189 52.037 -0.070 0.000 0.620 317 A CB -0.575 18.402 19.000 -0.038 0.000 0.819 317 A HN 0.224 nan 8.150 nan 0.000 0.442 318 V N -0.522 119.320 119.914 -0.120 0.000 2.332 318 V HA -0.215 3.846 4.120 -0.099 0.000 0.248 318 V C 2.816 178.852 176.094 -0.097 0.000 1.055 318 V CA 2.385 64.611 62.300 -0.124 0.000 1.038 318 V CB -0.551 31.192 31.823 -0.134 0.000 0.651 318 V HN 0.640 nan 8.190 nan 0.000 0.450 319 S N -0.853 114.792 115.700 -0.092 0.000 2.362 319 S HA -0.106 4.304 4.470 -0.099 0.000 0.221 319 S C 2.160 176.725 174.600 -0.060 0.000 1.032 319 S CA 1.016 59.172 58.200 -0.073 0.000 0.973 319 S CB -0.157 63.000 63.200 -0.072 0.000 0.849 319 S HN 0.520 nan 8.310 nan 0.000 0.465 320 R N 0.394 120.860 120.500 -0.057 0.000 2.105 320 R HA 0.064 4.344 4.340 -0.099 0.000 0.239 320 R C 2.131 178.404 176.300 -0.045 0.000 1.135 320 R CA 1.060 57.133 56.100 -0.044 0.000 0.967 320 R CB -0.156 30.122 30.300 -0.037 0.000 0.861 320 R HN 0.235 nan 8.270 nan 0.000 0.442 321 R N -0.546 119.921 120.500 -0.056 0.000 2.276 321 R HA 0.074 4.354 4.340 -0.099 0.000 0.196 321 R C 1.116 177.382 176.300 -0.056 0.000 0.961 321 R CA 0.775 56.841 56.100 -0.057 0.000 1.024 321 R CB -0.005 30.253 30.300 -0.070 0.000 0.940 321 R HN 0.471 nan 8.270 nan 0.000 0.480 322 G N 2.146 110.912 108.800 -0.057 0.000 2.160 322 G HA2 -0.262 3.638 3.960 -0.099 0.000 0.251 322 G HA3 -0.262 3.638 3.960 -0.099 0.000 0.251 322 G C 0.694 175.562 174.900 -0.054 0.000 1.008 322 G CA 0.577 45.646 45.100 -0.051 0.000 0.724 322 G HN 0.525 nan 8.290 nan 0.000 0.514 323 I N -2.589 117.941 120.570 -0.067 0.000 3.793 323 I HA 0.598 4.709 4.170 -0.099 0.000 0.315 323 I C 0.944 177.024 176.117 -0.062 0.000 1.275 323 I CA 0.378 61.637 61.300 -0.068 0.000 1.214 323 I CB 0.343 38.290 38.000 -0.089 0.000 1.018 323 I HN 0.561 nan 8.210 nan 0.000 0.439 324 G N 0.973 109.735 108.800 -0.063 0.000 2.428 324 G HA2 0.545 4.445 3.960 -0.099 0.000 0.304 324 G HA3 0.545 4.445 3.960 -0.099 0.000 0.304 324 G C -1.761 173.101 174.900 -0.064 0.000 1.303 324 G CA -0.854 44.211 45.100 -0.058 0.000 0.825 324 G HN 0.078 nan 8.290 nan 0.000 0.484 325 L N -0.065 121.118 121.223 -0.067 0.000 2.341 325 L HA 0.832 5.113 4.340 -0.099 0.000 0.267 325 L C -0.121 176.695 176.870 -0.090 0.000 1.009 325 L CA -1.369 53.431 54.840 -0.067 0.000 0.819 325 L CB 2.124 44.154 42.059 -0.049 0.000 1.323 325 L HN 0.678 nan 8.230 nan 0.000 0.425 326 V N -1.389 118.474 119.914 -0.086 0.000 2.588 326 V HA 0.894 4.954 4.120 -0.099 0.000 0.304 326 V C -0.581 175.468 176.094 -0.076 0.000 1.042 326 V CA -0.016 62.223 62.300 -0.101 0.000 0.877 326 V CB 1.656 33.407 31.823 -0.119 0.000 0.996 326 V HN 0.859 nan 8.190 nan 0.000 0.425 327 S N 2.828 118.482 115.700 -0.076 0.000 3.287 327 S HA 0.879 5.290 4.470 -0.099 0.000 0.324 327 S C -0.253 174.315 174.600 -0.053 0.000 1.205 327 S CA 0.213 58.380 58.200 -0.055 0.000 1.020 327 S CB 1.670 64.843 63.200 -0.046 0.000 1.398 327 S HN 1.810 nan 8.310 nan 0.000 0.679 328 T N -0.398 114.130 114.554 -0.043 0.000 2.883 328 T HA 0.508 4.798 4.350 -0.099 0.000 0.296 328 T C 1.098 175.775 174.700 -0.038 0.000 1.117 328 T CA 0.160 62.234 62.100 -0.043 0.000 1.006 328 T CB 1.098 69.941 68.868 -0.041 0.000 1.191 328 T HN 0.788 nan 8.240 nan 0.000 0.508 329 S N 0.781 116.459 115.700 -0.037 0.000 2.383 329 S HA -0.200 4.210 4.470 -0.099 0.000 0.229 329 S C 1.506 176.089 174.600 -0.028 0.000 1.030 329 S CA 1.584 59.767 58.200 -0.029 0.000 1.002 329 S CB -0.872 62.314 63.200 -0.024 0.000 0.829 329 S HN 0.915 nan 8.310 nan 0.000 0.467 330 D N 1.084 121.467 120.400 -0.029 0.000 2.348 330 D HA -0.062 4.518 4.640 -0.099 0.000 0.216 330 D C 1.269 177.555 176.300 -0.023 0.000 0.970 330 D CA 0.608 54.594 54.000 -0.025 0.000 0.889 330 D CB -0.181 40.605 40.800 -0.023 0.000 0.912 330 D HN 0.333 nan 8.370 nan 0.000 0.524 331 K N 0.557 120.942 120.400 -0.025 0.000 2.358 331 K HA 0.179 4.439 4.320 -0.099 0.000 0.197 331 K C 0.249 176.835 176.600 -0.024 0.000 1.025 331 K CA -0.246 56.027 56.287 -0.023 0.000 1.104 331 K CB 1.376 33.862 32.500 -0.023 0.000 0.855 331 K HN 0.071 nan 8.250 nan 0.000 0.531 332 V N 4.357 124.256 119.914 -0.026 0.000 2.529 332 V HA -0.042 4.019 4.120 -0.099 0.000 0.292 332 V C 0.201 176.280 176.094 -0.026 0.000 1.028 332 V CA 0.002 62.287 62.300 -0.025 0.000 1.074 332 V CB 0.479 32.285 31.823 -0.028 0.000 0.958 332 V HN 0.352 nan 8.190 nan 0.000 0.481 333 D N 3.822 124.210 120.400 -0.020 0.000 2.614 333 D HA 0.594 5.174 4.640 -0.099 0.000 0.264 333 D C 0.696 176.989 176.300 -0.012 0.000 1.092 333 D CA -0.178 53.809 54.000 -0.020 0.000 1.071 333 D CB 1.618 42.408 40.800 -0.016 0.000 1.443 333 D HN 0.390 nan 8.370 nan 0.000 0.528 334 A N -0.007 122.806 122.820 -0.011 0.000 1.933 334 A HA -0.178 4.083 4.320 -0.099 0.000 0.218 334 A C 1.510 179.105 177.584 0.018 0.000 1.175 334 A CA 1.776 53.816 52.037 0.004 0.000 0.628 334 A CB -0.817 18.184 19.000 0.002 0.000 0.814 334 A HN 0.575 nan 8.150 nan 0.000 0.444 335 D N -0.521 119.884 120.400 0.009 0.000 2.117 335 D HA -0.132 4.449 4.640 -0.099 0.000 0.197 335 D C 1.816 178.123 176.300 0.011 0.000 0.987 335 D CA 1.260 55.266 54.000 0.009 0.000 0.829 335 D CB -0.336 40.465 40.800 0.002 0.000 0.961 335 D HN 0.364 nan 8.370 nan 0.000 0.460 336 L N 0.485 121.712 121.223 0.007 0.000 2.093 336 L HA -0.054 4.226 4.340 -0.099 0.000 0.208 336 L C 2.142 179.025 176.870 0.021 0.000 1.085 336 L CA 1.213 56.057 54.840 0.006 0.000 0.755 336 L CB -0.380 41.677 42.059 -0.004 0.000 0.904 336 L HN 0.009 nan 8.230 nan 0.000 0.435 337 L N -1.004 120.244 121.223 0.041 0.000 2.083 337 L HA -0.188 4.092 4.340 -0.099 0.000 0.209 337 L C 2.707 179.624 176.870 0.078 0.000 1.083 337 L CA 1.145 56.037 54.840 0.086 0.000 0.752 337 L CB -0.508 41.639 42.059 0.148 0.000 0.899 337 L HN 0.229 nan 8.230 nan 0.000 0.433 338 R N -0.348 120.187 120.500 0.057 0.000 2.092 338 R HA -0.146 4.134 4.340 -0.099 0.000 0.231 338 R C 2.421 178.733 176.300 0.019 0.000 1.119 338 R CA 1.053 57.176 56.100 0.039 0.000 0.970 338 R CB -0.226 30.093 30.300 0.031 0.000 0.864 338 R HN 0.258 nan 8.270 nan 0.000 0.440 339 R N 0.797 121.305 120.500 0.014 0.000 2.081 339 R HA -0.152 4.129 4.340 -0.099 0.000 0.235 339 R C 2.216 178.516 176.300 0.000 0.000 1.131 339 R CA 1.299 57.400 56.100 0.003 0.000 0.960 339 R CB -0.306 29.992 30.300 -0.002 0.000 0.856 339 R HN 0.126 nan 8.270 nan 0.000 0.436 340 L N 0.880 122.108 121.223 0.007 0.000 2.042 340 L HA -0.130 4.151 4.340 -0.099 0.000 0.210 340 L C 1.883 178.750 176.870 -0.004 0.000 1.076 340 L CA 1.816 56.658 54.840 0.003 0.000 0.749 340 L CB -0.173 41.898 42.059 0.019 0.000 0.893 340 L HN 0.258 nan 8.230 nan 0.000 0.432 341 I N -1.114 119.455 120.570 -0.003 0.000 2.876 341 I HA 0.000 4.111 4.170 -0.099 0.000 0.264 341 I C 2.156 178.261 176.117 -0.020 0.000 1.204 341 I CA 0.861 62.148 61.300 -0.021 0.000 1.485 341 I CB -0.625 37.356 38.000 -0.032 0.000 1.103 341 I HN 0.379 nan 8.210 nan 0.000 0.446 342 G N -0.716 108.077 108.800 -0.011 0.000 2.762 342 G HA2 -0.077 3.824 3.960 -0.099 0.000 0.209 342 G HA3 -0.077 3.824 3.960 -0.099 0.000 0.209 342 G C 0.358 175.250 174.900 -0.013 0.000 1.134 342 G CA -0.090 45.003 45.100 -0.012 0.000 0.781 342 G HN 0.166 nan 8.290 nan 0.000 0.528 343 D N 1.008 121.400 120.400 -0.013 0.000 2.374 343 D HA 0.157 4.737 4.640 -0.099 0.000 0.240 343 D C 1.178 177.468 176.300 -0.018 0.000 1.229 343 D CA -0.178 53.813 54.000 -0.015 0.000 0.895 343 D CB 0.804 41.595 40.800 -0.016 0.000 1.046 343 D HN 0.324 nan 8.370 nan 0.000 0.498 344 E N 1.270 121.459 120.200 -0.017 0.000 2.268 344 E HA -0.163 4.127 4.350 -0.099 0.000 0.195 344 E C 1.865 178.453 176.600 -0.020 0.000 0.995 344 E CA 0.882 57.271 56.400 -0.018 0.000 0.836 344 E CB 0.147 29.837 29.700 -0.017 0.000 0.763 344 E HN 0.548 nan 8.360 nan 0.000 0.491 345 S N 0.965 116.653 115.700 -0.020 0.000 2.402 345 S HA -0.115 4.296 4.470 -0.099 0.000 0.229 345 S C 2.042 176.626 174.600 -0.026 0.000 1.021 345 S CA 0.577 58.764 58.200 -0.022 0.000 0.974 345 S CB -0.403 62.783 63.200 -0.022 0.000 0.800 345 S HN 0.189 nan 8.310 nan 0.000 0.484 346 L N 0.808 122.015 121.223 -0.027 0.000 2.046 346 L HA -0.024 4.257 4.340 -0.099 0.000 0.208 346 L C 3.157 180.009 176.870 -0.031 0.000 1.077 346 L CA 1.748 56.569 54.840 -0.031 0.000 0.747 346 L CB -0.505 41.536 42.059 -0.029 0.000 0.896 346 L HN 0.339 nan 8.230 nan 0.000 0.432 347 R N -0.353 120.131 120.500 -0.027 0.000 2.073 347 R HA -0.123 4.157 4.340 -0.099 0.000 0.229 347 R C 2.294 178.578 176.300 -0.027 0.000 1.120 347 R CA 1.756 57.840 56.100 -0.027 0.000 0.967 347 R CB -0.177 30.108 30.300 -0.024 0.000 0.862 347 R HN 0.224 nan 8.270 nan 0.000 0.436 348 T N 0.709 115.248 114.554 -0.025 0.000 2.652 348 T HA -0.179 4.112 4.350 -0.099 0.000 0.267 348 T C 1.807 176.490 174.700 -0.029 0.000 1.039 348 T CA 1.608 63.693 62.100 -0.025 0.000 1.153 348 T CB -0.385 68.469 68.868 -0.023 0.000 0.863 348 T HN 0.468 nan 8.240 nan 0.000 0.428 349 A N 1.445 124.245 122.820 -0.033 0.000 1.908 349 A HA 0.096 4.356 4.320 -0.099 0.000 0.218 349 A C 2.664 180.220 177.584 -0.047 0.000 1.181 349 A CA 2.021 54.034 52.037 -0.040 0.000 0.627 349 A CB -1.203 17.771 19.000 -0.043 0.000 0.818 349 A HN 0.524 nan 8.150 nan 0.000 0.445 350 A N -0.333 122.459 122.820 -0.046 0.000 1.908 350 A HA -0.203 4.058 4.320 -0.099 0.000 0.218 350 A C 2.261 179.820 177.584 -0.042 0.000 1.181 350 A CA 1.669 53.676 52.037 -0.050 0.000 0.627 350 A CB -0.491 18.483 19.000 -0.043 0.000 0.818 350 A HN 0.557 nan 8.150 nan 0.000 0.445 351 R N -0.523 119.957 120.500 -0.033 0.000 2.092 351 R HA -0.115 4.166 4.340 -0.099 0.000 0.231 351 R C 2.124 178.407 176.300 -0.028 0.000 1.119 351 R CA 1.525 57.610 56.100 -0.026 0.000 0.970 351 R CB -0.275 30.012 30.300 -0.021 0.000 0.864 351 R HN 0.703 nan 8.270 nan 0.000 0.440 352 E N 0.012 120.193 120.200 -0.032 0.000 2.072 352 E HA -0.140 4.150 4.350 -0.099 0.000 0.191 352 E C 2.000 178.576 176.600 -0.041 0.000 0.985 352 E CA 1.263 57.643 56.400 -0.034 0.000 0.801 352 E CB 0.048 29.727 29.700 -0.035 0.000 0.750 352 E HN 0.086 nan 8.360 nan 0.000 0.452 353 V N 1.353 121.236 119.914 -0.052 0.000 2.427 353 V HA -0.240 3.820 4.120 -0.099 0.000 0.248 353 V C 2.418 178.480 176.094 -0.053 0.000 1.051 353 V CA 1.758 64.019 62.300 -0.065 0.000 1.048 353 V CB -0.517 31.251 31.823 -0.092 0.000 0.666 353 V HN 0.211 nan 8.190 nan 0.000 0.456 354 R N 0.339 120.815 120.500 -0.041 0.000 2.091 354 R HA -0.241 4.040 4.340 -0.099 0.000 0.238 354 R C 2.386 178.680 176.300 -0.010 0.000 1.136 354 R CA 2.159 58.247 56.100 -0.020 0.000 0.959 354 R CB -0.312 29.981 30.300 -0.012 0.000 0.856 354 R HN 0.672 nan 8.270 nan 0.000 0.437 355 E N 0.381 120.571 120.200 -0.016 0.000 2.085 355 E HA -0.274 4.016 4.350 -0.099 0.000 0.194 355 E C 1.836 178.426 176.600 -0.017 0.000 0.994 355 E CA 1.640 58.032 56.400 -0.013 0.000 0.801 355 E CB -0.050 29.640 29.700 -0.017 0.000 0.743 355 E HN 0.495 nan 8.360 nan 0.000 0.453 356 E N 0.031 120.213 120.200 -0.029 0.000 2.051 356 E HA -0.233 4.057 4.350 -0.099 0.000 0.192 356 E C 2.182 178.767 176.600 -0.026 0.000 0.991 356 E CA 1.299 57.675 56.400 -0.041 0.000 0.799 356 E CB -0.142 29.519 29.700 -0.064 0.000 0.748 356 E HN 0.277 nan 8.360 nan 0.000 0.449 357 M N 1.295 120.889 119.600 -0.010 0.000 2.086 357 M HA -0.128 4.293 4.480 -0.099 0.000 0.261 357 M C 2.344 178.677 176.300 0.055 0.000 1.067 357 M CA 1.647 56.966 55.300 0.031 0.000 1.116 357 M CB -0.444 32.179 32.600 0.040 0.000 1.348 357 M HN 0.234 nan 8.290 nan 0.000 0.407 358 V N -1.448 118.490 119.914 0.040 0.000 3.305 358 V HA 0.090 4.151 4.120 -0.099 0.000 0.269 358 V C 1.967 178.079 176.094 0.031 0.000 1.157 358 V CA 1.202 63.529 62.300 0.044 0.000 1.157 358 V CB -1.845 29.999 31.823 0.034 0.000 0.772 358 V HN 0.439 nan 8.190 nan 0.000 0.498 359 A N 0.021 122.853 122.820 0.020 0.000 2.238 359 A HA 0.478 4.739 4.320 -0.099 0.000 0.210 359 A C 1.031 178.627 177.584 0.020 0.000 1.179 359 A CA -0.114 51.930 52.037 0.012 0.000 0.827 359 A CB -0.272 18.726 19.000 -0.003 0.000 0.856 359 A HN 0.573 nan 8.150 nan 0.000 0.488 360 L N 0.435 121.682 121.223 0.040 0.000 2.476 360 L HA 0.207 4.487 4.340 -0.099 0.000 0.264 360 L C -2.236 174.672 176.870 0.064 0.000 1.224 360 L CA -1.919 52.961 54.840 0.067 0.000 0.821 360 L CB 0.009 42.140 42.059 0.120 0.000 1.101 360 L HN 0.010 nan 8.230 nan 0.000 0.488 361 P HA 0.018 nan 4.420 nan 0.000 0.265 361 P C -0.425 176.897 177.300 0.036 0.000 1.193 361 P CA -0.211 62.904 63.100 0.025 0.000 0.765 361 P CB 0.420 32.115 31.700 -0.009 0.000 0.823 362 T N 1.248 115.809 114.554 0.011 0.000 2.766 362 T HA 0.182 4.473 4.350 -0.099 0.000 0.295 362 T C -1.793 172.914 174.700 0.011 0.000 1.024 362 T CA -1.539 60.570 62.100 0.016 0.000 1.018 362 T CB -0.170 68.699 68.868 0.001 0.000 1.002 362 T HN 0.155 nan 8.240 nan 0.000 0.532 363 P HA -0.060 nan 4.420 nan 0.000 0.216 363 P C 1.653 178.942 177.300 -0.020 0.000 1.150 363 P CA 1.601 64.710 63.100 0.014 0.000 0.837 363 P CB -0.339 31.367 31.700 0.011 0.000 0.786 364 A N -0.044 122.761 122.820 -0.026 0.000 1.902 364 A HA -0.248 4.013 4.320 -0.099 0.000 0.217 364 A C 2.330 179.865 177.584 -0.082 0.000 1.181 364 A CA 1.857 53.861 52.037 -0.054 0.000 0.623 364 A CB -1.339 17.638 19.000 -0.038 0.000 0.818 364 A HN 0.232 nan 8.150 nan 0.000 0.443 365 E N -0.779 119.380 120.200 -0.070 0.000 2.150 365 E HA -0.140 4.151 4.350 -0.099 0.000 0.193 365 E C 1.750 178.266 176.600 -0.139 0.000 0.985 365 E CA 1.502 57.844 56.400 -0.096 0.000 0.814 365 E CB -0.124 29.525 29.700 -0.084 0.000 0.752 365 E HN 0.535 nan 8.360 nan 0.000 0.466 366 T N 0.139 114.628 114.554 -0.108 0.000 2.904 366 T HA -0.075 4.216 4.350 -0.099 0.000 0.267 366 T C 1.844 176.482 174.700 -0.102 0.000 1.059 366 T CA 0.922 62.955 62.100 -0.111 0.000 1.137 366 T CB -0.003 68.876 68.868 0.018 0.000 0.879 366 T HN 0.023 nan 8.240 nan 0.000 0.467 367 V N 1.804 121.620 119.914 -0.163 0.000 2.295 367 V HA -0.202 3.859 4.120 -0.099 0.000 0.246 367 V C 2.654 178.601 176.094 -0.246 0.000 1.049 367 V CA 1.628 63.706 62.300 -0.370 0.000 1.024 367 V CB -0.520 30.944 31.823 -0.598 0.000 0.648 367 V HN 0.416 nan 8.190 nan 0.000 0.447 368 R N -0.150 120.246 120.500 -0.174 0.000 2.083 368 R HA -0.177 4.103 4.340 -0.099 0.000 0.237 368 R C 2.503 178.740 176.300 -0.105 0.000 1.137 368 R CA 1.707 57.740 56.100 -0.112 0.000 0.951 368 R CB -0.446 29.794 30.300 -0.099 0.000 0.851 368 R HN 0.509 nan 8.270 nan 0.000 0.434 369 R N 0.432 120.817 120.500 -0.192 0.000 2.081 369 R HA -0.087 4.194 4.340 -0.099 0.000 0.235 369 R C 2.384 178.662 176.300 -0.036 0.000 1.131 369 R CA 1.392 57.312 56.100 -0.300 0.000 0.960 369 R CB -0.430 29.355 30.300 -0.857 0.000 0.856 369 R HN 0.234 nan 8.270 nan 0.000 0.436 370 I N 0.249 120.881 120.570 0.103 0.000 2.179 370 I HA -0.264 3.847 4.170 -0.099 0.000 0.242 370 I C 2.276 178.522 176.117 0.215 0.000 1.088 370 I CA 1.164 62.654 61.300 0.317 0.000 1.357 370 I CB -0.267 37.966 38.000 0.388 0.000 1.051 370 I HN -0.019 nan 8.210 nan 0.000 0.409 371 V N 0.713 120.708 119.914 0.135 0.000 2.343 371 V HA -0.275 3.785 4.120 -0.099 0.000 0.247 371 V C 2.341 178.490 176.094 0.092 0.000 1.051 371 V CA 1.907 64.274 62.300 0.113 0.000 1.036 371 V CB -0.632 31.242 31.823 0.085 0.000 0.654 371 V HN 0.437 nan 8.190 nan 0.000 0.451 372 E N -0.107 120.137 120.200 0.074 0.000 2.077 372 E HA -0.271 4.019 4.350 -0.099 0.000 0.193 372 E C 2.363 179.025 176.600 0.102 0.000 0.989 372 E CA 1.372 57.813 56.400 0.069 0.000 0.800 372 E CB -0.204 29.519 29.700 0.037 0.000 0.746 372 E HN 0.400 nan 8.360 nan 0.000 0.452 373 R N 1.688 122.285 120.500 0.161 0.000 2.096 373 R HA -0.121 4.159 4.340 -0.099 0.000 0.235 373 R C 2.087 178.457 176.300 0.116 0.000 1.127 373 R CA 1.501 57.712 56.100 0.184 0.000 0.968 373 R CB -0.435 30.053 30.300 0.314 0.000 0.861 373 R HN 0.389 nan 8.270 nan 0.000 0.440 374 I N -2.350 118.282 120.570 0.104 0.000 3.883 374 I HA 0.297 4.408 4.170 -0.099 0.000 0.326 374 I C -0.087 176.060 176.117 0.051 0.000 1.283 374 I CA -0.330 61.009 61.300 0.065 0.000 1.161 374 I CB 0.366 38.398 38.000 0.053 0.000 1.012 374 I HN -0.092 nan 8.210 nan 0.000 0.421 375 S N 0.000 115.735 115.700 0.059 0.000 2.498 375 S HA 0.000 4.410 4.470 -0.099 0.000 0.327 375 S CA 0.000 58.230 58.200 0.049 0.000 1.107 375 S CB 0.000 63.233 63.200 0.055 0.000 0.593 375 S HN 0.000 nan 8.310 nan 0.000 0.517