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 1p9u_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGVN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 G N 1.370 110.166 108.800 -0.007 0.000 2.441 2 G HA2 0.464 4.424 3.960 -0.000 0.000 0.258 2 G HA3 0.464 4.424 3.960 -0.000 0.000 0.258 2 G C -0.369 174.524 174.900 -0.012 0.000 1.487 2 G CA -0.570 44.527 45.100 -0.005 0.000 1.058 2 G HN 0.892 nan 8.290 nan 0.000 0.552 3 L N 0.240 121.457 121.223 -0.010 0.000 2.262 3 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 3 L C 0.364 177.247 176.870 0.021 0.000 1.035 3 L CA -0.520 54.266 54.840 -0.090 0.000 0.820 3 L CB 0.734 42.636 42.059 -0.261 0.000 1.204 3 L HN 0.543 nan 8.230 nan 0.000 0.424 4 R N 3.778 124.346 120.500 0.113 0.000 2.621 4 R HA 0.449 4.789 4.340 -0.000 0.000 0.292 4 R C -0.852 175.688 176.300 0.400 0.000 0.969 4 R CA -0.986 55.263 56.100 0.248 0.000 0.887 4 R CB 1.365 31.751 30.300 0.143 0.000 1.180 4 R HN 0.471 nan 8.270 nan 0.000 0.450 5 K N 4.413 125.073 120.400 0.433 0.000 2.379 5 K HA 0.162 4.482 4.320 -0.000 0.000 0.284 5 K C -0.597 176.075 176.600 0.120 0.000 1.044 5 K CA 0.563 56.987 56.287 0.230 0.000 0.974 5 K CB 0.574 33.071 32.500 -0.004 0.000 0.962 5 K HN 0.548 nan 8.250 nan 0.000 0.474 6 M N 2.219 121.869 119.600 0.083 0.000 2.796 6 M HA 0.662 5.142 4.480 -0.000 0.000 0.303 6 M C -0.800 175.500 176.300 0.000 0.000 1.240 6 M CA -1.358 53.974 55.300 0.054 0.000 0.831 6 M CB 2.305 34.948 32.600 0.071 0.000 1.750 6 M HN 0.600 nan 8.290 nan 0.000 0.484 7 A N 0.711 123.534 122.820 0.006 0.000 2.414 7 A HA 0.628 4.947 4.320 -0.000 0.000 0.306 7 A C -1.210 176.384 177.584 0.017 0.000 1.054 7 A CA -0.732 51.287 52.037 -0.031 0.000 0.724 7 A CB 1.402 20.384 19.000 -0.031 0.000 1.267 7 A HN 0.811 nan 8.150 nan 0.000 0.418 8 Q N 1.280 121.089 119.800 0.015 0.000 2.354 8 Q HA 0.323 4.663 4.340 -0.000 0.000 0.244 8 Q C -2.187 173.912 176.000 0.166 0.000 0.969 8 Q CA -1.495 54.361 55.803 0.088 0.000 0.885 8 Q CB 0.165 28.967 28.738 0.106 0.000 1.241 8 Q HN 0.459 nan 8.270 nan 0.000 0.461 9 P HA -0.131 nan 4.420 nan 0.000 0.266 9 P C -0.146 177.239 177.300 0.141 0.000 1.180 9 P CA 0.586 63.752 63.100 0.110 0.000 0.765 9 P CB 0.504 32.242 31.700 0.062 0.000 0.806 10 S N 0.302 116.056 115.700 0.090 0.000 2.539 10 S HA 0.130 4.600 4.470 -0.000 0.000 0.221 10 S C 1.961 176.511 174.600 -0.082 0.000 0.987 10 S CA 0.240 58.436 58.200 -0.006 0.000 0.929 10 S CB -0.516 62.734 63.200 0.085 0.000 0.832 10 S HN 0.494 nan 8.310 nan 0.000 0.492 11 G N 2.768 111.544 108.800 -0.040 0.000 2.469 11 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 11 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 11 G C 1.244 176.102 174.900 -0.072 0.000 1.136 11 G CA 1.029 46.104 45.100 -0.041 0.000 0.759 11 G HN 0.532 nan 8.290 nan 0.000 0.562 12 L N -0.026 121.129 121.223 -0.113 0.000 2.156 12 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 12 L C 2.778 179.570 176.870 -0.129 0.000 1.095 12 L CA 0.278 55.043 54.840 -0.125 0.000 0.770 12 L CB -0.099 41.867 42.059 -0.154 0.000 0.914 12 L HN 0.124 nan 8.230 nan 0.000 0.439 13 V N -0.958 118.836 119.914 -0.199 0.000 2.725 13 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 13 V C 2.147 178.217 176.094 -0.041 0.000 1.058 13 V CA 0.869 63.096 62.300 -0.122 0.000 1.080 13 V CB -0.203 31.429 31.823 -0.319 0.000 0.713 13 V HN 0.374 nan 8.190 nan 0.000 0.465 14 E N 0.672 120.845 120.200 -0.046 0.000 2.097 14 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 14 E C -0.525 176.086 176.600 0.018 0.000 1.000 14 E CA 1.921 58.323 56.400 0.004 0.000 0.804 14 E CB -1.015 28.690 29.700 0.007 0.000 0.740 14 E HN 0.546 nan 8.360 nan 0.000 0.454 15 P HA -0.061 nan 4.420 nan 0.000 0.230 15 P C 0.353 177.661 177.300 0.015 0.000 1.158 15 P CA 0.889 63.990 63.100 0.001 0.000 0.769 15 P CB 0.147 31.821 31.700 -0.044 0.000 0.807 16 C N -1.724 117.579 119.300 0.005 0.000 2.673 16 C HA 0.195 4.655 4.460 -0.000 0.000 0.264 16 C C 1.022 176.072 174.990 0.100 0.000 1.304 16 C CA -0.438 58.589 59.018 0.014 0.000 1.727 16 C CB -0.835 26.850 27.740 -0.091 0.000 1.932 16 C HN 0.105 nan 8.230 nan 0.000 0.563 17 I N 2.985 123.609 120.570 0.090 0.000 2.496 17 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 17 I C 0.322 176.493 176.117 0.090 0.000 1.080 17 I CA 0.441 61.795 61.300 0.089 0.000 1.404 17 I CB 0.080 38.130 38.000 0.083 0.000 1.403 17 I HN 0.084 nan 8.210 nan 0.000 0.539 18 V N 4.511 124.455 119.914 0.050 0.000 3.102 18 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 18 V C -0.240 175.818 176.094 -0.059 0.000 1.135 18 V CA -1.271 61.012 62.300 -0.028 0.000 1.022 18 V CB 2.234 33.993 31.823 -0.107 0.000 1.056 18 V HN 0.809 nan 8.190 nan 0.000 0.436 19 R N 1.093 121.525 120.500 -0.114 0.000 2.312 19 R HA 0.769 5.109 4.340 -0.000 0.000 0.311 19 R C -1.702 174.540 176.300 -0.097 0.000 1.004 19 R CA -0.374 55.665 56.100 -0.103 0.000 0.902 19 R CB 1.633 31.859 30.300 -0.124 0.000 1.073 19 R HN 0.738 nan 8.270 nan 0.000 0.457 20 V N 4.174 124.060 119.914 -0.047 0.000 2.444 20 V HA 0.400 4.519 4.120 -0.000 0.000 0.294 20 V C -0.651 175.478 176.094 0.059 0.000 1.022 20 V CA -0.558 61.749 62.300 0.012 0.000 0.850 20 V CB 1.661 33.494 31.823 0.016 0.000 0.992 20 V HN 0.988 nan 8.190 nan 0.000 0.426 21 S N 4.309 120.078 115.700 0.115 0.000 2.570 21 S HA 0.843 5.313 4.470 -0.000 0.000 0.286 21 S C -1.456 173.239 174.600 0.158 0.000 1.099 21 S CA -0.748 57.515 58.200 0.105 0.000 0.913 21 S CB 2.293 65.522 63.200 0.047 0.000 1.085 21 S HN 0.717 nan 8.310 nan 0.000 0.480 22 Y N 1.056 121.318 120.300 -0.064 0.000 2.323 22 Y HA 0.527 5.077 4.550 -0.000 0.000 0.322 22 Y C 0.662 176.481 175.900 -0.135 0.000 1.133 22 Y CA 0.621 58.599 58.100 -0.205 0.000 1.093 22 Y CB 1.037 39.285 38.460 -0.354 0.000 1.203 22 Y HN 1.508 nan 8.280 nan 0.000 0.427 23 G N 4.501 113.086 108.800 -0.359 0.000 2.622 23 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.307 23 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.307 23 G C 0.586 175.446 174.900 -0.066 0.000 1.226 23 G CA 0.674 45.657 45.100 -0.195 0.000 0.997 23 G HN 0.675 nan 8.290 nan 0.000 0.551 24 N N 2.465 121.155 118.700 -0.016 0.000 2.383 24 N HA 0.057 4.796 4.740 -0.000 0.000 0.192 24 N C 0.078 175.607 175.510 0.032 0.000 1.141 24 N CA 0.246 53.300 53.050 0.007 0.000 0.851 24 N CB -0.132 38.362 38.487 0.011 0.000 0.976 24 N HN 0.427 nan 8.380 nan 0.000 0.465 25 N N 0.619 119.349 118.700 0.051 0.000 2.430 25 N HA 0.302 5.042 4.740 -0.000 0.000 0.292 25 N C -0.644 174.895 175.510 0.048 0.000 1.051 25 N CA -0.172 52.918 53.050 0.067 0.000 0.917 25 N CB 2.546 41.091 38.487 0.098 0.000 1.164 25 N HN -0.259 nan 8.380 nan 0.000 0.484 26 V N 2.916 122.846 119.914 0.026 0.000 2.623 26 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 26 V C -0.507 175.569 176.094 -0.030 0.000 1.054 26 V CA -0.845 61.448 62.300 -0.011 0.000 0.882 26 V CB 1.368 33.160 31.823 -0.052 0.000 1.002 26 V HN 0.520 nan 8.190 nan 0.000 0.424 27 L N 2.106 123.307 121.223 -0.037 0.000 2.669 27 L HA 0.758 5.098 4.340 -0.000 0.000 0.255 27 L C -0.603 176.243 176.870 -0.040 0.000 1.123 27 L CA -0.918 53.900 54.840 -0.037 0.000 0.941 27 L CB 1.197 43.234 42.059 -0.037 0.000 1.552 27 L HN 0.375 nan 8.230 nan 0.000 0.394 28 N N -0.520 118.171 118.700 -0.015 0.000 2.489 28 N HA 0.754 5.494 4.740 -0.000 0.000 0.284 28 N C -0.501 175.005 175.510 -0.007 0.000 1.158 28 N CA 0.063 53.115 53.050 0.003 0.000 0.965 28 N CB 1.906 40.429 38.487 0.059 0.000 1.195 28 N HN 1.003 nan 8.380 nan 0.000 0.506 29 G N -0.342 108.460 108.800 0.004 0.000 2.725 29 G HA2 0.566 4.526 3.960 -0.000 0.000 0.288 29 G HA3 0.566 4.526 3.960 -0.000 0.000 0.288 29 G C -1.764 173.162 174.900 0.043 0.000 1.399 29 G CA -0.385 44.718 45.100 0.005 0.000 0.859 29 G HN 0.367 nan 8.290 nan 0.000 0.479 30 L N 0.305 121.560 121.223 0.053 0.000 2.343 30 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 30 L C -1.589 175.321 176.870 0.068 0.000 0.996 30 L CA -0.901 53.953 54.840 0.023 0.000 0.831 30 L CB 1.501 43.535 42.059 -0.043 0.000 1.232 30 L HN 0.585 nan 8.230 nan 0.000 0.413 31 W N 7.946 129.162 121.300 -0.139 0.000 2.283 31 W HA 0.628 5.288 4.660 -0.000 0.000 0.317 31 W C -1.881 174.553 176.519 -0.143 0.000 1.042 31 W CA -1.260 56.015 57.345 -0.118 0.000 1.348 31 W CB 0.587 29.995 29.460 -0.087 0.000 1.216 31 W HN 0.370 nan 8.180 nan 0.000 0.404 32 L N 7.632 128.831 121.223 -0.041 0.000 2.381 32 L HA 0.678 5.018 4.340 -0.000 0.000 0.274 32 L C 1.102 177.933 176.870 -0.066 0.000 0.988 32 L CA -0.374 54.357 54.840 -0.182 0.000 0.824 32 L CB 1.530 43.458 42.059 -0.219 0.000 1.263 32 L HN 0.760 nan 8.230 nan 0.000 0.410 33 G N 2.829 111.551 108.800 -0.129 0.000 2.611 33 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.301 33 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.301 33 G C 0.293 175.215 174.900 0.036 0.000 1.233 33 G CA 0.570 45.646 45.100 -0.040 0.000 0.993 33 G HN 0.929 nan 8.290 nan 0.000 0.553 34 D N 1.602 122.068 120.400 0.111 0.000 2.427 34 D HA 0.276 4.915 4.640 -0.000 0.000 0.224 34 D C 0.449 176.851 176.300 0.171 0.000 1.157 34 D CA 0.431 54.542 54.000 0.184 0.000 0.828 34 D CB 0.082 40.949 40.800 0.112 0.000 0.974 34 D HN 0.701 nan 8.370 nan 0.000 0.498 35 E N -0.554 119.757 120.200 0.185 0.000 2.277 35 E HA 0.600 4.950 4.350 -0.000 0.000 0.266 35 E C -1.119 175.581 176.600 0.168 0.000 0.901 35 E CA -1.184 55.288 56.400 0.121 0.000 0.782 35 E CB 3.050 32.792 29.700 0.071 0.000 1.228 35 E HN -0.141 nan 8.360 nan 0.000 0.424 36 V N 3.233 123.177 119.914 0.051 0.000 2.525 36 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 36 V C -0.680 175.405 176.094 -0.016 0.000 1.034 36 V CA -0.573 61.740 62.300 0.022 0.000 0.863 36 V CB 1.298 33.064 31.823 -0.094 0.000 0.999 36 V HN 0.529 nan 8.190 nan 0.000 0.423 37 I N 5.097 125.681 120.570 0.023 0.000 2.493 37 I HA 0.834 5.004 4.170 -0.000 0.000 0.298 37 I C -0.080 176.037 176.117 0.001 0.000 0.998 37 I CA -0.413 60.903 61.300 0.026 0.000 1.137 37 I CB 1.790 39.867 38.000 0.128 0.000 1.310 37 I HN 0.852 nan 8.210 nan 0.000 0.445 38 C N 3.497 122.765 119.300 -0.054 0.000 3.312 38 C HA 0.589 5.049 4.460 -0.000 0.000 0.332 38 C C -3.047 171.833 174.990 -0.184 0.000 1.340 38 C CA -1.976 56.977 59.018 -0.110 0.000 1.265 38 C CB 1.546 29.231 27.740 -0.092 0.000 1.563 38 C HN 0.429 nan 8.230 nan 0.000 0.471 39 P HA 0.211 nan 4.420 nan 0.000 0.266 39 P C 0.665 177.781 177.300 -0.306 0.000 1.195 39 P CA 0.146 62.941 63.100 -0.508 0.000 0.768 39 P CB 0.453 31.635 31.700 -0.863 0.000 0.838 40 R N 4.114 124.547 120.500 -0.111 0.000 2.189 40 R HA -0.122 4.218 4.340 -0.000 0.000 0.218 40 R C 1.677 178.045 176.300 0.114 0.000 1.074 40 R CA 1.106 57.214 56.100 0.014 0.000 0.991 40 R CB -0.987 29.268 30.300 -0.075 0.000 0.883 40 R HN 0.596 nan 8.270 nan 0.000 0.457 41 H N 0.332 119.519 119.070 0.194 0.000 2.568 41 H HA -0.008 4.548 4.556 -0.000 0.000 0.281 41 H C 1.672 177.070 175.328 0.117 0.000 1.028 41 H CA 0.884 57.079 56.048 0.245 0.000 1.199 41 H CB -0.199 29.684 29.762 0.202 0.000 1.352 41 H HN 0.177 nan 8.280 nan 0.000 0.605 42 V N 2.463 122.292 119.914 -0.143 0.000 2.594 42 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 42 V C 2.265 178.374 176.094 0.025 0.000 1.069 42 V CA 1.584 63.860 62.300 -0.041 0.000 1.082 42 V CB -0.599 31.199 31.823 -0.041 0.000 0.680 42 V HN 0.629 nan 8.190 nan 0.000 0.469 43 I N -0.858 119.690 120.570 -0.037 0.000 3.793 43 I HA 0.447 4.617 4.170 -0.000 0.000 0.315 43 I C 0.959 177.040 176.117 -0.059 0.000 1.275 43 I CA 0.178 61.325 61.300 -0.255 0.000 1.214 43 I CB -0.477 37.230 38.000 -0.489 0.000 1.018 43 I HN 0.188 nan 8.210 nan 0.000 0.439 44 A N 1.108 123.951 122.820 0.038 0.000 2.450 44 A HA 0.321 4.641 4.320 -0.000 0.000 0.255 44 A C 1.418 179.017 177.584 0.025 0.000 1.096 44 A CA 0.037 52.076 52.037 0.003 0.000 0.778 44 A CB 0.444 19.442 19.000 -0.004 0.000 1.031 44 A HN 0.395 nan 8.150 nan 0.000 0.494 45 S N 0.572 116.273 115.700 0.003 0.000 2.399 45 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 45 S C 0.451 175.057 174.600 0.010 0.000 1.022 45 S CA 1.848 60.058 58.200 0.016 0.000 0.983 45 S CB -0.112 63.089 63.200 0.000 0.000 0.803 45 S HN 0.894 nan 8.310 nan 0.000 0.480 46 D N -0.183 120.213 120.400 -0.006 0.000 2.354 46 D HA 0.162 4.802 4.640 -0.000 0.000 0.230 46 D C 0.502 176.792 176.300 -0.016 0.000 1.361 46 D CA -0.235 53.762 54.000 -0.005 0.000 0.992 46 D CB 0.747 41.539 40.800 -0.013 0.000 1.409 46 D HN 0.009 nan 8.370 nan 0.000 0.573 47 T N -0.337 114.220 114.554 0.005 0.000 3.227 47 T HA -0.018 4.331 4.350 -0.000 0.000 0.257 47 T C 1.288 175.968 174.700 -0.033 0.000 1.162 47 T CA 0.762 62.854 62.100 -0.013 0.000 1.051 47 T CB -0.088 68.787 68.868 0.013 0.000 0.953 47 T HN 0.252 nan 8.240 nan 0.000 0.535 48 T N 0.802 115.343 114.554 -0.021 0.000 3.035 48 T HA 0.259 4.609 4.350 -0.000 0.000 0.259 48 T C 0.831 175.517 174.700 -0.024 0.000 1.078 48 T CA 0.340 62.428 62.100 -0.019 0.000 1.132 48 T CB 0.192 69.055 68.868 -0.007 0.000 0.900 48 T HN 0.321 nan 8.240 nan 0.000 0.480 49 R N 0.151 120.633 120.500 -0.031 0.000 2.923 49 R HA 0.610 4.950 4.340 -0.000 0.000 0.252 49 R C -0.815 175.456 176.300 -0.048 0.000 1.130 49 R CA -0.760 55.320 56.100 -0.033 0.000 1.043 49 R CB 0.620 30.902 30.300 -0.029 0.000 1.205 49 R HN -0.077 nan 8.270 nan 0.000 0.495 50 V N 2.366 122.254 119.914 -0.044 0.000 2.720 50 V HA -0.005 4.115 4.120 -0.000 0.000 0.307 50 V C 0.397 176.432 176.094 -0.097 0.000 1.071 50 V CA 0.832 63.100 62.300 -0.053 0.000 1.199 50 V CB -0.120 31.682 31.823 -0.034 0.000 0.900 50 V HN 0.448 nan 8.190 nan 0.000 0.494 51 I N 4.360 124.836 120.570 -0.157 0.000 2.441 51 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 51 I C 0.226 176.160 176.117 -0.305 0.000 0.994 51 I CA -0.372 60.739 61.300 -0.315 0.000 1.144 51 I CB 1.515 39.125 38.000 -0.650 0.000 1.314 51 I HN 0.547 nan 8.210 nan 0.000 0.445 52 N N 5.343 123.899 118.700 -0.240 0.000 2.589 52 N HA 0.163 4.903 4.740 -0.000 0.000 0.232 52 N C 0.269 175.707 175.510 -0.120 0.000 1.015 52 N CA -0.113 52.870 53.050 -0.110 0.000 0.931 52 N CB 0.569 39.027 38.487 -0.048 0.000 1.150 52 N HN 0.482 nan 8.380 nan 0.000 0.512 53 Y N 1.522 121.840 120.300 0.029 0.000 2.293 53 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 53 Y C 2.277 178.314 175.900 0.229 0.000 1.137 53 Y CA 1.066 59.218 58.100 0.088 0.000 1.202 53 Y CB 0.280 38.676 38.460 -0.107 0.000 0.990 53 Y HN 0.597 nan 8.280 nan 0.000 0.537 54 E N 0.488 120.852 120.200 0.274 0.000 2.051 54 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 54 E C 1.647 178.319 176.600 0.120 0.000 0.991 54 E CA 1.440 57.963 56.400 0.205 0.000 0.799 54 E CB -0.195 29.579 29.700 0.124 0.000 0.748 54 E HN 0.597 nan 8.360 nan 0.000 0.449 55 N N -0.127 118.618 118.700 0.074 0.000 2.084 55 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 55 N C 1.741 177.267 175.510 0.027 0.000 1.030 55 N CA 0.903 53.973 53.050 0.033 0.000 0.849 55 N CB 0.024 38.516 38.487 0.008 0.000 1.012 55 N HN 0.129 nan 8.380 nan 0.000 0.423 56 E N 0.828 121.049 120.200 0.034 0.000 2.118 56 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 56 E C 1.874 178.481 176.600 0.012 0.000 0.992 56 E CA 0.962 57.373 56.400 0.019 0.000 0.804 56 E CB -0.223 29.487 29.700 0.016 0.000 0.741 56 E HN 0.362 nan 8.360 nan 0.000 0.458 57 M N 0.617 120.246 119.600 0.049 0.000 2.200 57 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 57 M C 2.020 178.275 176.300 -0.074 0.000 1.066 57 M CA 1.312 56.553 55.300 -0.098 0.000 1.127 57 M CB -0.193 32.245 32.600 -0.271 0.000 1.379 57 M HN -0.162 nan 8.290 nan 0.000 0.420 58 S N 0.041 115.728 115.700 -0.022 0.000 2.399 58 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 58 S C 1.718 176.311 174.600 -0.011 0.000 1.022 58 S CA 1.441 59.632 58.200 -0.015 0.000 0.983 58 S CB -0.555 62.647 63.200 0.002 0.000 0.803 58 S HN 0.767 nan 8.310 nan 0.000 0.480 59 S N 0.348 116.043 115.700 -0.008 0.000 2.577 59 S HA 0.256 4.726 4.470 -0.000 0.000 0.219 59 S C 0.279 174.886 174.600 0.010 0.000 0.962 59 S CA -0.458 57.744 58.200 0.003 0.000 0.921 59 S CB -0.164 63.041 63.200 0.009 0.000 0.789 59 S HN 0.203 nan 8.310 nan 0.000 0.497 60 V N 2.792 122.697 119.914 -0.016 0.000 2.614 60 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 60 V C -0.361 175.755 176.094 0.038 0.000 1.049 60 V CA -0.541 61.755 62.300 -0.007 0.000 1.038 60 V CB 0.659 32.403 31.823 -0.131 0.000 0.980 60 V HN 0.492 nan 8.190 nan 0.000 0.481 61 R N 6.367 126.900 120.500 0.055 0.000 2.360 61 R HA 0.382 4.722 4.340 -0.000 0.000 0.318 61 R C 0.883 177.151 176.300 -0.054 0.000 0.950 61 R CA -0.656 55.390 56.100 -0.090 0.000 0.837 61 R CB 1.437 31.526 30.300 -0.351 0.000 1.165 61 R HN 0.749 nan 8.270 nan 0.000 0.458 62 L N 2.007 123.297 121.223 0.111 0.000 2.034 62 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 62 L C 2.217 179.245 176.870 0.264 0.000 1.077 62 L CA 2.020 57.039 54.840 0.298 0.000 0.769 62 L CB -0.667 41.506 42.059 0.191 0.000 0.890 62 L HN 0.791 nan 8.230 nan 0.000 0.435 63 H N -2.042 117.123 119.070 0.158 0.000 2.543 63 H HA -0.086 4.470 4.556 -0.000 0.000 0.286 63 H C 1.517 176.865 175.328 0.033 0.000 1.037 63 H CA 1.233 57.336 56.048 0.092 0.000 1.250 63 H CB -0.819 28.966 29.762 0.037 0.000 1.373 63 H HN 0.418 nan 8.280 nan 0.000 0.580 64 N N -0.748 117.760 118.700 -0.320 0.000 2.398 64 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 64 N C -0.677 174.598 175.510 -0.391 0.000 1.122 64 N CA -0.344 52.437 53.050 -0.448 0.000 0.866 64 N CB 0.158 38.111 38.487 -0.890 0.000 0.970 64 N HN 0.142 nan 8.380 nan 0.000 0.462 65 F N 0.269 120.227 119.950 0.014 0.000 2.380 65 F HA 0.185 4.712 4.527 -0.000 0.000 0.325 65 F C 0.851 176.684 175.800 0.056 0.000 1.136 65 F CA -0.140 57.934 58.000 0.123 0.000 1.171 65 F CB 1.357 40.438 39.000 0.135 0.000 1.230 65 F HN -0.271 nan 8.300 nan 0.000 0.554 66 S N 1.984 117.858 115.700 0.290 0.000 2.721 66 S HA 0.577 5.047 4.470 -0.000 0.000 0.264 66 S C -1.528 173.130 174.600 0.097 0.000 1.161 66 S CA -0.546 57.770 58.200 0.193 0.000 1.113 66 S CB 0.483 63.780 63.200 0.162 0.000 1.079 66 S HN 0.335 nan 8.310 nan 0.000 0.479 67 V N 4.895 124.813 119.914 0.007 0.000 2.409 67 V HA 0.786 4.905 4.120 -0.000 0.000 0.291 67 V C -0.291 175.582 176.094 -0.368 0.000 1.020 67 V CA -0.528 61.670 62.300 -0.170 0.000 0.848 67 V CB 1.485 33.181 31.823 -0.212 0.000 0.990 67 V HN 0.919 nan 8.190 nan 0.000 0.430 68 S N 3.912 119.323 115.700 -0.482 0.000 2.536 68 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 68 S C 0.026 174.359 174.600 -0.445 0.000 1.134 68 S CA -0.803 56.980 58.200 -0.696 0.000 0.897 68 S CB 2.704 65.080 63.200 -1.373 0.000 1.094 68 S HN 0.431 nan 8.310 nan 0.000 0.473 69 K N 1.743 121.929 120.400 -0.357 0.000 2.005 69 K HA 0.169 4.488 4.320 -0.000 0.000 0.214 69 K C 0.423 176.955 176.600 -0.114 0.000 1.030 69 K CA 1.131 57.344 56.287 -0.122 0.000 0.955 69 K CB -0.521 32.029 32.500 0.083 0.000 0.767 69 K HN 0.697 nan 8.250 nan 0.000 0.446 70 N N 0.214 118.867 118.700 -0.077 0.000 2.871 70 N HA -0.014 4.726 4.740 -0.000 0.000 0.204 70 N C 1.187 176.666 175.510 -0.052 0.000 1.233 70 N CA 0.526 53.551 53.050 -0.042 0.000 1.124 70 N CB -0.549 37.952 38.487 0.023 0.000 1.414 70 N HN 0.313 nan 8.380 nan 0.000 0.511 71 N N 1.045 119.769 118.700 0.040 0.000 2.353 71 N HA 0.019 4.759 4.740 -0.000 0.000 0.185 71 N C -0.288 175.346 175.510 0.205 0.000 1.098 71 N CA 0.168 53.311 53.050 0.156 0.000 0.872 71 N CB 0.437 39.005 38.487 0.135 0.000 0.970 71 N HN -0.047 nan 8.380 nan 0.000 0.467 72 V N 2.223 122.169 119.914 0.052 0.000 2.389 72 V HA 0.254 4.374 4.120 -0.000 0.000 0.264 72 V C -0.467 175.559 176.094 -0.113 0.000 1.049 72 V CA -0.439 61.893 62.300 0.053 0.000 0.932 72 V CB -0.523 31.329 31.823 0.049 0.000 1.011 72 V HN 0.005 nan 8.190 nan 0.000 0.475 73 F N 5.260 125.166 119.950 -0.072 0.000 2.410 73 F HA 0.530 5.056 4.527 -0.000 0.000 0.349 73 F C 0.318 176.040 175.800 -0.130 0.000 1.117 73 F CA -0.455 57.486 58.000 -0.099 0.000 1.104 73 F CB 1.185 40.154 39.000 -0.053 0.000 1.122 73 F HN 0.242 nan 8.300 nan 0.000 0.483 74 L N 2.896 124.048 121.223 -0.119 0.000 2.325 74 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 74 L C 0.563 177.400 176.870 -0.055 0.000 1.054 74 L CA -0.869 53.872 54.840 -0.164 0.000 0.804 74 L CB 1.315 43.119 42.059 -0.424 0.000 1.200 74 L HN 0.694 nan 8.230 nan 0.000 0.436 75 G N 1.791 110.574 108.800 -0.028 0.000 2.325 75 G HA2 0.464 4.424 3.960 -0.000 0.000 0.298 75 G HA3 0.464 4.424 3.960 -0.000 0.000 0.298 75 G C -0.456 174.433 174.900 -0.019 0.000 1.134 75 G CA -0.344 44.761 45.100 0.009 0.000 0.876 75 G HN 0.307 nan 8.290 nan 0.000 0.452 76 V N 3.847 123.756 119.914 -0.007 0.000 2.427 76 V HA 0.074 4.194 4.120 -0.000 0.000 0.268 76 V C 1.450 177.536 176.094 -0.013 0.000 1.046 76 V CA -0.103 62.161 62.300 -0.061 0.000 0.970 76 V CB 1.090 32.842 31.823 -0.120 0.000 1.001 76 V HN 0.745 nan 8.190 nan 0.000 0.476 77 V N 2.065 121.961 119.914 -0.029 0.000 3.471 77 V HA 0.326 4.446 4.120 -0.000 0.000 0.258 77 V C 0.681 176.767 176.094 -0.014 0.000 1.192 77 V CA 0.882 63.179 62.300 -0.004 0.000 1.116 77 V CB 0.112 31.935 31.823 0.000 0.000 0.792 77 V HN 0.875 nan 8.190 nan 0.000 0.459 78 S N -0.813 114.856 115.700 -0.052 0.000 2.552 78 S HA 0.850 5.320 4.470 -0.000 0.000 0.272 78 S C -0.878 173.650 174.600 -0.120 0.000 1.150 78 S CA -0.058 58.106 58.200 -0.059 0.000 0.849 78 S CB 1.452 64.626 63.200 -0.043 0.000 1.113 78 S HN 1.638 nan 8.310 nan 0.000 0.458 79 A N 1.930 124.682 122.820 -0.113 0.000 2.393 79 A HA 0.992 5.312 4.320 -0.000 0.000 0.306 79 A C -0.371 177.120 177.584 -0.155 0.000 1.050 79 A CA -0.997 50.941 52.037 -0.166 0.000 0.724 79 A CB 1.385 20.292 19.000 -0.155 0.000 1.248 79 A HN 1.323 nan 8.150 nan 0.000 0.424 80 R N 1.073 121.478 120.500 -0.158 0.000 2.710 80 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 80 R C -1.773 174.476 176.300 -0.085 0.000 1.021 80 R CA -0.786 55.217 56.100 -0.163 0.000 0.889 80 R CB 0.970 31.218 30.300 -0.088 0.000 1.243 80 R HN 0.590 nan 8.270 nan 0.000 0.464 81 Y N 0.693 120.962 120.300 -0.051 0.000 2.301 81 Y HA 0.328 4.878 4.550 -0.000 0.000 0.325 81 Y C 0.343 176.195 175.900 -0.080 0.000 1.203 81 Y CA -0.697 57.359 58.100 -0.072 0.000 1.255 81 Y CB 1.824 40.239 38.460 -0.076 0.000 1.232 81 Y HN 0.468 nan 8.280 nan 0.000 0.501 82 K N 2.526 122.974 120.400 0.079 0.000 2.756 82 K HA 0.413 4.733 4.320 -0.000 0.000 0.218 82 K C 0.049 176.601 176.600 -0.081 0.000 1.057 82 K CA 0.273 56.552 56.287 -0.014 0.000 1.056 82 K CB 0.286 32.765 32.500 -0.035 0.000 1.235 82 K HN 0.955 nan 8.250 nan 0.000 0.547 83 G N 0.795 109.528 108.800 -0.112 0.000 2.531 83 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.274 83 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.274 83 G C 0.489 175.214 174.900 -0.291 0.000 1.159 83 G CA 0.095 45.079 45.100 -0.194 0.000 0.969 83 G HN 0.863 nan 8.290 nan 0.000 0.554 84 V N -0.979 118.738 119.914 -0.329 0.000 3.646 84 V HA 0.383 4.503 4.120 -0.000 0.000 0.277 84 V C 0.599 176.596 176.094 -0.161 0.000 1.274 84 V CA 0.917 62.983 62.300 -0.390 0.000 1.164 84 V CB -0.430 31.080 31.823 -0.523 0.000 0.926 84 V HN 0.545 nan 8.190 nan 0.000 0.442 85 N N 1.003 119.632 118.700 -0.118 0.000 2.430 85 N HA 0.596 5.336 4.740 -0.000 0.000 0.298 85 N C -1.136 174.383 175.510 0.015 0.000 1.130 85 N CA -0.480 52.551 53.050 -0.031 0.000 0.894 85 N CB 2.452 40.900 38.487 -0.065 0.000 1.209 85 N HN 0.237 nan 8.380 nan 0.000 0.503 86 L N 1.429 122.668 121.223 0.026 0.000 2.295 86 L HA 0.433 4.772 4.340 -0.000 0.000 0.285 86 L C -0.968 175.889 176.870 -0.022 0.000 1.035 86 L CA -0.582 54.296 54.840 0.063 0.000 0.806 86 L CB 1.246 43.336 42.059 0.052 0.000 1.214 86 L HN 0.221 nan 8.230 nan 0.000 0.426 87 V N 6.828 126.720 119.914 -0.037 0.000 2.328 87 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 87 V C -0.054 175.971 176.094 -0.115 0.000 1.021 87 V CA -0.523 61.741 62.300 -0.060 0.000 0.838 87 V CB 1.188 32.986 31.823 -0.040 0.000 0.999 87 V HN 0.556 nan 8.190 nan 0.000 0.447 88 L N 5.222 126.356 121.223 -0.148 0.000 2.307 88 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 88 L C 0.213 177.005 176.870 -0.130 0.000 1.023 88 L CA -0.723 53.987 54.840 -0.217 0.000 0.810 88 L CB 1.551 43.395 42.059 -0.357 0.000 1.231 88 L HN 0.389 nan 8.230 nan 0.000 0.423 89 K N 3.199 123.531 120.400 -0.113 0.000 2.234 89 K HA 0.499 4.819 4.320 -0.000 0.000 0.282 89 K C -0.554 176.009 176.600 -0.062 0.000 1.039 89 K CA -0.264 55.990 56.287 -0.054 0.000 0.928 89 K CB 1.978 34.455 32.500 -0.037 0.000 1.039 89 K HN 0.467 nan 8.250 nan 0.000 0.470 90 V N -0.282 119.619 119.914 -0.021 0.000 3.046 90 V HA 0.363 4.483 4.120 -0.000 0.000 0.316 90 V C 0.960 177.069 176.094 0.025 0.000 1.104 90 V CA -0.940 61.341 62.300 -0.033 0.000 1.006 90 V CB 1.668 33.431 31.823 -0.100 0.000 1.058 90 V HN 0.834 nan 8.190 nan 0.000 0.440 91 N N 0.352 119.063 118.700 0.018 0.000 2.521 91 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 91 N C 0.126 175.685 175.510 0.082 0.000 1.146 91 N CA -0.155 52.922 53.050 0.044 0.000 0.893 91 N CB 0.292 38.799 38.487 0.032 0.000 0.975 91 N HN 0.819 nan 8.380 nan 0.000 0.451 92 Q N 0.863 120.744 119.800 0.134 0.000 2.347 92 Q HA 0.397 4.737 4.340 -0.000 0.000 0.271 92 Q C -1.310 174.908 176.000 0.363 0.000 1.064 92 Q CA -0.841 55.097 55.803 0.226 0.000 0.800 92 Q CB 3.364 32.261 28.738 0.265 0.000 1.304 92 Q HN -0.042 nan 8.270 nan 0.000 0.438 93 V N 2.615 122.664 119.914 0.225 0.000 2.498 93 V HA 0.087 4.207 4.120 -0.000 0.000 0.279 93 V C 0.171 176.235 176.094 -0.050 0.000 1.048 93 V CA -0.563 61.805 62.300 0.113 0.000 0.967 93 V CB 1.078 32.916 31.823 0.026 0.000 0.988 93 V HN 0.666 nan 8.190 nan 0.000 0.473 94 N N 8.253 126.635 118.700 -0.530 0.000 2.427 94 N HA 0.101 4.841 4.740 -0.000 0.000 0.269 94 N C -0.982 174.173 175.510 -0.592 0.000 1.235 94 N CA -1.634 50.632 53.050 -1.307 0.000 0.934 94 N CB 1.077 38.332 38.487 -2.053 0.000 1.121 94 N HN 0.351 nan 8.380 nan 0.000 0.480 95 P HA -0.085 nan 4.420 nan 0.000 0.222 95 P C -0.250 176.931 177.300 -0.199 0.000 1.147 95 P CA 0.991 63.970 63.100 -0.202 0.000 0.790 95 P CB 0.377 32.013 31.700 -0.107 0.000 0.780 96 N N -0.276 118.262 118.700 -0.270 0.000 2.320 96 N HA 0.049 4.789 4.740 -0.000 0.000 0.237 96 N C -0.149 175.241 175.510 -0.200 0.000 1.129 96 N CA 0.241 53.176 53.050 -0.191 0.000 0.854 96 N CB -0.066 38.329 38.487 -0.153 0.000 1.083 96 N HN 0.052 nan 8.380 nan 0.000 0.504 97 T N 3.898 118.313 114.554 -0.231 0.000 2.784 97 T HA 0.121 4.471 4.350 -0.000 0.000 0.291 97 T C -1.782 172.881 174.700 -0.062 0.000 0.942 97 T CA -0.626 61.371 62.100 -0.172 0.000 1.161 97 T CB 0.936 69.711 68.868 -0.156 0.000 0.885 97 T HN 0.223 nan 8.240 nan 0.000 0.534 98 P HA 0.312 nan 4.420 nan 0.000 0.276 98 P C -0.247 177.107 177.300 0.091 0.000 1.252 98 P CA -0.620 62.479 63.100 -0.002 0.000 0.802 98 P CB 0.811 32.489 31.700 -0.036 0.000 1.035 99 E N 1.281 121.478 120.200 -0.004 0.000 2.384 99 E HA 0.111 4.460 4.350 -0.000 0.000 0.266 99 E C -0.047 176.510 176.600 -0.072 0.000 1.012 99 E CA 0.447 56.809 56.400 -0.064 0.000 0.901 99 E CB 0.045 29.680 29.700 -0.109 0.000 0.967 99 E HN 0.531 nan 8.360 nan 0.000 0.435 100 H N 1.291 120.221 119.070 -0.232 0.000 2.967 100 H HA 0.585 5.141 4.556 -0.000 0.000 0.318 100 H C -0.933 174.132 175.328 -0.439 0.000 1.375 100 H CA -1.036 54.787 56.048 -0.376 0.000 1.132 100 H CB 0.798 30.372 29.762 -0.313 0.000 1.848 100 H HN 0.441 nan 8.280 nan 0.000 0.524 101 K N 0.182 120.248 120.400 -0.557 0.000 2.430 101 K HA 0.573 4.893 4.320 -0.000 0.000 0.268 101 K C -1.496 174.803 176.600 -0.501 0.000 1.043 101 K CA -0.697 55.303 56.287 -0.478 0.000 0.899 101 K CB 2.351 34.606 32.500 -0.408 0.000 1.472 101 K HN 0.245 nan 8.250 nan 0.000 0.451 102 F N 0.882 120.960 119.950 0.214 0.000 2.577 102 F HA 0.544 5.071 4.527 -0.000 0.000 0.318 102 F C -0.299 175.698 175.800 0.328 0.000 1.065 102 F CA -0.668 57.512 58.000 0.300 0.000 0.929 102 F CB 2.148 41.302 39.000 0.256 0.000 1.237 102 F HN 0.459 nan 8.300 nan 0.000 0.468 103 K N -0.703 119.994 120.400 0.496 0.000 2.711 103 K HA 0.661 4.981 4.320 -0.000 0.000 0.294 103 K C -1.881 174.868 176.600 0.247 0.000 1.037 103 K CA -0.961 55.501 56.287 0.291 0.000 0.858 103 K CB 1.499 34.085 32.500 0.143 0.000 1.521 103 K HN 0.451 nan 8.250 nan 0.000 0.386 104 S N 0.641 116.442 115.700 0.168 0.000 2.608 104 S HA 0.538 5.008 4.470 -0.000 0.000 0.291 104 S C -0.206 174.485 174.600 0.152 0.000 1.146 104 S CA -0.790 57.542 58.200 0.220 0.000 1.043 104 S CB 0.490 63.783 63.200 0.155 0.000 1.037 104 S HN 0.406 nan 8.310 nan 0.000 0.520 105 I N 2.226 122.898 120.570 0.169 0.000 2.428 105 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 105 I C 0.393 176.544 176.117 0.057 0.000 0.985 105 I CA -0.192 61.089 61.300 -0.031 0.000 1.260 105 I CB 0.861 38.668 38.000 -0.321 0.000 1.389 105 I HN 0.436 nan 8.210 nan 0.000 0.484 106 K N 3.781 124.202 120.400 0.036 0.000 2.132 106 K HA 0.742 5.062 4.320 -0.000 0.000 0.241 106 K C -0.247 176.379 176.600 0.043 0.000 1.000 106 K CA -0.971 55.350 56.287 0.057 0.000 0.911 106 K CB 0.987 33.513 32.500 0.043 0.000 1.093 106 K HN 0.665 nan 8.250 nan 0.000 0.460 107 A N 0.394 123.245 122.820 0.051 0.000 2.531 107 A HA 0.347 4.667 4.320 -0.000 0.000 0.236 107 A C 1.192 178.798 177.584 0.036 0.000 1.062 107 A CA 0.990 53.052 52.037 0.041 0.000 0.760 107 A CB -0.923 18.101 19.000 0.041 0.000 0.995 107 A HN 0.917 nan 8.150 nan 0.000 0.501 108 G N 1.200 110.015 108.800 0.026 0.000 2.205 108 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 108 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 108 G C 0.052 174.968 174.900 0.027 0.000 0.980 108 G CA 0.615 45.731 45.100 0.025 0.000 0.632 108 G HN 0.925 nan 8.290 nan 0.000 0.533 109 E N 0.542 120.764 120.200 0.037 0.000 2.283 109 E HA 0.620 4.970 4.350 -0.000 0.000 0.271 109 E C -0.245 176.403 176.600 0.080 0.000 1.031 109 E CA -0.268 56.159 56.400 0.046 0.000 0.868 109 E CB 1.387 31.110 29.700 0.038 0.000 1.094 109 E HN 0.161 nan 8.360 nan 0.000 0.401 110 S N 0.889 116.626 115.700 0.060 0.000 2.638 110 S HA 0.740 5.210 4.470 -0.000 0.000 0.298 110 S C -0.748 173.946 174.600 0.158 0.000 1.111 110 S CA -0.739 57.472 58.200 0.017 0.000 1.027 110 S CB 0.505 63.650 63.200 -0.091 0.000 1.064 110 S HN 0.496 nan 8.310 nan 0.000 0.525 111 F N -0.996 118.846 119.950 -0.179 0.000 2.877 111 F HA 0.594 5.121 4.527 -0.000 0.000 0.319 111 F C -1.267 174.346 175.800 -0.312 0.000 1.174 111 F CA -1.327 56.542 58.000 -0.218 0.000 0.903 111 F CB 0.932 39.831 39.000 -0.169 0.000 1.357 111 F HN 0.323 nan 8.300 nan 0.000 0.472 112 N N 0.953 119.444 118.700 -0.347 0.000 2.417 112 N HA 0.552 5.292 4.740 -0.000 0.000 0.300 112 N C -1.711 173.509 175.510 -0.484 0.000 1.102 112 N CA -0.384 52.302 53.050 -0.608 0.000 0.886 112 N CB 2.637 40.552 38.487 -0.954 0.000 1.203 112 N HN 0.399 nan 8.380 nan 0.000 0.496 113 I N 1.698 121.945 120.570 -0.537 0.000 2.378 113 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 113 I C -0.558 175.410 176.117 -0.247 0.000 0.992 113 I CA -0.801 60.274 61.300 -0.375 0.000 1.154 113 I CB 1.359 38.873 38.000 -0.811 0.000 1.315 113 I HN 0.356 nan 8.210 nan 0.000 0.448 114 L N 7.923 129.229 121.223 0.140 0.000 2.297 114 L HA 0.755 5.095 4.340 -0.000 0.000 0.277 114 L C -0.072 176.899 176.870 0.167 0.000 1.040 114 L CA -0.331 54.623 54.840 0.190 0.000 0.867 114 L CB 0.471 42.719 42.059 0.316 0.000 1.244 114 L HN 0.654 nan 8.230 nan 0.000 0.433 115 A N 4.593 127.473 122.820 0.100 0.000 2.366 115 A HA 0.640 4.960 4.320 -0.000 0.000 0.272 115 A C -0.318 177.373 177.584 0.179 0.000 1.135 115 A CA -0.319 51.820 52.037 0.171 0.000 0.804 115 A CB 0.056 19.137 19.000 0.135 0.000 1.064 115 A HN 0.800 nan 8.150 nan 0.000 0.499 116 C N 0.793 120.216 119.300 0.205 0.000 2.707 116 C HA 0.606 5.066 4.460 -0.000 0.000 0.313 116 C C -0.718 174.409 174.990 0.228 0.000 1.209 116 C CA -0.642 58.488 59.018 0.187 0.000 1.635 116 C CB 1.173 28.999 27.740 0.144 0.000 2.206 116 C HN 0.815 nan 8.230 nan 0.000 0.485 117 Y N 1.477 121.829 120.300 0.088 0.000 2.402 117 Y HA 0.404 4.953 4.550 -0.000 0.000 0.332 117 Y C 0.644 176.584 175.900 0.067 0.000 0.960 117 Y CA -0.254 57.895 58.100 0.082 0.000 1.228 117 Y CB 0.100 38.602 38.460 0.069 0.000 1.120 117 Y HN 0.948 nan 8.280 nan 0.000 0.491 118 E N 4.364 124.322 120.200 -0.404 0.000 2.297 118 E HA -0.261 4.089 4.350 -0.000 0.000 0.228 118 E C 1.023 177.544 176.600 -0.131 0.000 1.213 118 E CA 0.914 57.114 56.400 -0.332 0.000 0.712 118 E CB -1.298 28.085 29.700 -0.529 0.000 1.202 118 E HN 1.234 nan 8.360 nan 0.000 0.376 119 G N -0.900 107.867 108.800 -0.054 0.000 2.176 119 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.253 119 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.253 119 G C 0.233 175.145 174.900 0.021 0.000 0.979 119 G CA 0.109 45.196 45.100 -0.021 0.000 0.641 119 G HN 0.731 nan 8.290 nan 0.000 0.530 120 C N 2.184 121.518 119.300 0.056 0.000 2.281 120 C HA 0.710 5.170 4.460 -0.000 0.000 0.323 120 C C -2.229 172.831 174.990 0.116 0.000 1.270 120 C CA -2.374 56.697 59.018 0.089 0.000 1.559 120 C CB 0.771 28.579 27.740 0.115 0.000 2.239 120 C HN 0.227 nan 8.230 nan 0.000 0.488 121 P HA 0.193 nan 4.420 nan 0.000 0.265 121 P C 0.483 177.846 177.300 0.105 0.000 1.222 121 P CA 0.774 63.937 63.100 0.105 0.000 0.767 121 P CB 0.743 32.494 31.700 0.084 0.000 0.801 122 G N 2.056 110.927 108.800 0.118 0.000 2.720 122 G HA2 0.179 4.139 3.960 -0.000 0.000 0.204 122 G HA3 0.179 4.139 3.960 -0.000 0.000 0.204 122 G C 0.065 175.018 174.900 0.088 0.000 1.113 122 G CA 0.256 45.416 45.100 0.101 0.000 0.805 122 G HN 0.591 nan 8.290 nan 0.000 0.536 123 S N -1.810 113.954 115.700 0.107 0.000 2.588 123 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 123 S C -1.782 172.893 174.600 0.125 0.000 1.157 123 S CA -0.591 57.680 58.200 0.118 0.000 0.824 123 S CB 2.189 65.465 63.200 0.127 0.000 1.126 123 S HN 0.871 nan 8.310 nan 0.000 0.464 124 V N 2.294 122.286 119.914 0.130 0.000 2.760 124 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 124 V C -2.125 174.025 176.094 0.094 0.000 1.077 124 V CA -0.550 61.777 62.300 0.046 0.000 0.910 124 V CB 1.531 33.410 31.823 0.094 0.000 1.008 124 V HN 1.429 nan 8.190 nan 0.000 0.424 125 Y N 2.945 123.194 120.300 -0.085 0.000 2.641 125 Y HA 0.852 5.402 4.550 -0.000 0.000 0.333 125 Y C -0.121 175.651 175.900 -0.212 0.000 1.174 125 Y CA -0.640 57.379 58.100 -0.135 0.000 1.057 125 Y CB 0.944 39.307 38.460 -0.161 0.000 1.322 125 Y HN 0.887 nan 8.280 nan 0.000 0.457 126 G N 0.766 109.533 108.800 -0.055 0.000 2.448 126 G HA2 0.595 4.555 3.960 -0.000 0.000 0.285 126 G HA3 0.595 4.555 3.960 -0.000 0.000 0.285 126 G C -0.753 173.997 174.900 -0.250 0.000 1.176 126 G CA -0.216 44.750 45.100 -0.224 0.000 0.852 126 G HN 1.463 nan 8.290 nan 0.000 0.530 127 V N -0.758 118.864 119.914 -0.487 0.000 3.182 127 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 127 V C -0.844 174.918 176.094 -0.554 0.000 1.240 127 V CA -1.471 60.521 62.300 -0.513 0.000 1.063 127 V CB 2.205 33.634 31.823 -0.657 0.000 1.076 127 V HN 0.734 nan 8.190 nan 0.000 0.446 128 N N 1.387 119.853 118.700 -0.389 0.000 2.310 128 N HA 0.427 5.167 4.740 -0.000 0.000 0.292 128 N C -1.202 174.240 175.510 -0.113 0.000 1.049 128 N CA -0.561 52.351 53.050 -0.231 0.000 0.849 128 N CB 2.112 40.472 38.487 -0.212 0.000 1.532 128 N HN 0.943 nan 8.380 nan 0.000 0.479 129 M N 3.256 122.873 119.600 0.028 0.000 2.227 129 M HA 0.215 4.695 4.480 -0.000 0.000 0.349 129 M C -0.077 176.229 176.300 0.010 0.000 1.443 129 M CA 0.284 55.617 55.300 0.055 0.000 1.110 129 M CB -0.044 32.597 32.600 0.069 0.000 1.773 129 M HN 0.384 nan 8.290 nan 0.000 0.463 130 R N 1.850 122.356 120.500 0.011 0.000 2.577 130 R HA 0.311 4.651 4.340 -0.000 0.000 0.269 130 R C 1.445 177.763 176.300 0.029 0.000 1.084 130 R CA 0.315 56.417 56.100 0.003 0.000 1.163 130 R CB 0.451 30.751 30.300 0.000 0.000 1.100 130 R HN 0.924 nan 8.270 nan 0.000 0.547 131 S N 0.452 116.161 115.700 0.014 0.000 2.399 131 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 131 S C 1.146 175.777 174.600 0.051 0.000 1.022 131 S CA 0.885 59.099 58.200 0.025 0.000 0.983 131 S CB 0.030 63.230 63.200 -0.001 0.000 0.803 131 S HN 0.497 nan 8.310 nan 0.000 0.480 132 Q N 0.950 120.793 119.800 0.072 0.000 2.365 132 Q HA 0.273 4.613 4.340 -0.000 0.000 0.203 132 Q C 1.244 177.373 176.000 0.215 0.000 0.929 132 Q CA 0.598 56.473 55.803 0.120 0.000 0.948 132 Q CB -0.225 28.602 28.738 0.149 0.000 1.043 132 Q HN 0.833 nan 8.270 nan 0.000 0.505 133 G N 1.696 110.612 108.800 0.192 0.000 2.171 133 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.238 133 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.238 133 G C 0.245 175.329 174.900 0.307 0.000 1.039 133 G CA 0.606 45.871 45.100 0.274 0.000 0.759 133 G HN 0.442 nan 8.290 nan 0.000 0.501 134 T N -1.849 112.822 114.554 0.195 0.000 2.907 134 T HA 0.852 5.202 4.350 -0.000 0.000 0.290 134 T C -0.056 174.706 174.700 0.103 0.000 1.066 134 T CA -0.458 61.733 62.100 0.151 0.000 1.012 134 T CB 2.918 71.828 68.868 0.070 0.000 1.184 134 T HN 1.405 nan 8.240 nan 0.000 0.522 135 I N -2.023 118.621 120.570 0.124 0.000 2.865 135 I HA 0.617 4.786 4.170 -0.000 0.000 0.302 135 I C -1.361 174.842 176.117 0.142 0.000 1.140 135 I CA -1.297 60.049 61.300 0.076 0.000 1.021 135 I CB 2.319 40.320 38.000 0.002 0.000 1.233 135 I HN 0.518 nan 8.210 nan 0.000 0.427 136 K N 3.742 124.185 120.400 0.071 0.000 2.244 136 K HA 0.573 4.893 4.320 -0.000 0.000 0.263 136 K C 0.126 176.809 176.600 0.137 0.000 1.103 136 K CA -0.066 56.279 56.287 0.096 0.000 0.966 136 K CB 1.277 33.771 32.500 -0.010 0.000 1.429 136 K HN 1.008 nan 8.250 nan 0.000 0.434 137 G N 0.009 109.044 108.800 0.391 0.000 3.122 137 G HA2 0.369 4.329 3.960 -0.000 0.000 0.180 137 G HA3 0.369 4.329 3.960 -0.000 0.000 0.180 137 G C -0.986 173.837 174.900 -0.128 0.000 1.279 137 G CA -0.386 44.757 45.100 0.071 0.000 0.987 137 G HN 0.283 nan 8.290 nan 0.000 0.589 138 S N -0.593 114.700 115.700 -0.678 0.000 2.673 138 S HA 0.651 5.121 4.470 -0.000 0.000 0.256 138 S C -1.827 172.331 174.600 -0.737 0.000 1.141 138 S CA -0.672 57.224 58.200 -0.507 0.000 1.109 138 S CB -0.167 62.733 63.200 -0.498 0.000 1.101 138 S HN 0.323 nan 8.310 nan 0.000 0.471 139 F N 4.851 124.614 119.950 -0.313 0.000 2.529 139 F HA 0.619 5.146 4.527 -0.000 0.000 0.320 139 F C 0.282 176.080 175.800 -0.003 0.000 1.118 139 F CA -0.988 56.888 58.000 -0.207 0.000 0.915 139 F CB 1.606 40.326 39.000 -0.466 0.000 1.161 139 F HN 0.533 nan 8.300 nan 0.000 0.445 140 I N 0.285 120.983 120.570 0.213 0.000 2.863 140 I HA 0.904 5.074 4.170 -0.000 0.000 0.311 140 I C 0.088 176.349 176.117 0.240 0.000 1.026 140 I CA -1.401 60.011 61.300 0.187 0.000 1.077 140 I CB 1.604 39.669 38.000 0.109 0.000 1.262 140 I HN 0.646 nan 8.210 nan 0.000 0.461 141 A N 2.915 125.859 122.820 0.207 0.000 2.580 141 A HA 0.378 4.698 4.320 -0.000 0.000 0.244 141 A C 1.286 179.040 177.584 0.284 0.000 1.045 141 A CA 0.881 53.046 52.037 0.213 0.000 0.761 141 A CB -1.225 17.876 19.000 0.169 0.000 0.962 141 A HN 1.925 nan 8.150 nan 0.000 0.512 142 G N 1.400 110.344 108.800 0.240 0.000 2.218 142 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 142 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 142 G C 0.926 175.949 174.900 0.204 0.000 0.994 142 G CA 0.867 46.079 45.100 0.187 0.000 0.637 142 G HN 2.015 nan 8.290 nan 0.000 0.505 143 T N -0.895 113.836 114.554 0.296 0.000 3.107 143 T HA 0.326 4.676 4.350 -0.000 0.000 0.249 143 T C 1.443 176.345 174.700 0.337 0.000 1.096 143 T CA 0.727 63.026 62.100 0.332 0.000 1.012 143 T CB -0.788 68.332 68.868 0.421 0.000 0.977 143 T HN 1.131 nan 8.240 nan 0.000 0.527 144 C N 1.486 120.958 119.300 0.287 0.000 2.634 144 C HA 0.640 5.100 4.460 -0.000 0.000 0.417 144 C C 2.183 177.228 174.990 0.091 0.000 1.334 144 C CA 0.071 59.216 59.018 0.212 0.000 1.829 144 C CB -0.885 26.941 27.740 0.143 0.000 2.665 144 C HN 0.952 nan 8.230 nan 0.000 0.614 145 G N 1.954 110.757 108.800 0.005 0.000 2.175 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 145 G C 0.225 175.197 174.900 0.120 0.000 0.982 145 G CA 0.225 45.310 45.100 -0.026 0.000 0.641 145 G HN 0.937 nan 8.290 nan 0.000 0.527 146 S N -0.444 115.399 115.700 0.240 0.000 2.563 146 S HA 0.416 4.885 4.470 -0.000 0.000 0.284 146 S C 0.644 175.484 174.600 0.400 0.000 1.331 146 S CA 0.190 58.593 58.200 0.338 0.000 1.047 146 S CB 1.643 65.133 63.200 0.484 0.000 0.859 146 S HN 0.733 nan 8.310 nan 0.000 0.514 147 V N 2.222 122.393 119.914 0.429 0.000 2.483 147 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 147 V C 0.763 177.259 176.094 0.670 0.000 1.035 147 V CA -0.603 62.035 62.300 0.563 0.000 0.896 147 V CB 1.577 33.706 31.823 0.509 0.000 0.986 147 V HN 0.944 nan 8.190 nan 0.000 0.447 148 G N 3.691 112.975 108.800 0.807 0.000 2.356 148 G HA2 0.692 4.652 3.960 -0.000 0.000 0.322 148 G HA3 0.692 4.652 3.960 -0.000 0.000 0.322 148 G C -1.300 174.004 174.900 0.674 0.000 1.125 148 G CA -0.344 45.194 45.100 0.731 0.000 0.885 148 G HN 0.870 nan 8.290 nan 0.000 0.467 149 Y N -0.439 120.094 120.300 0.388 0.000 2.609 149 Y HA 0.744 5.294 4.550 -0.000 0.000 0.336 149 Y C -0.865 175.127 175.900 0.154 0.000 1.129 149 Y CA -1.763 56.451 58.100 0.190 0.000 1.040 149 Y CB 1.520 39.996 38.460 0.027 0.000 1.310 149 Y HN 0.808 nan 8.280 nan 0.000 0.460 150 V N 0.414 120.434 119.914 0.177 0.000 2.925 150 V HA 0.712 4.831 4.120 -0.000 0.000 0.311 150 V C -1.399 174.813 176.094 0.197 0.000 1.104 150 V CA -1.276 61.096 62.300 0.119 0.000 0.954 150 V CB 1.914 33.785 31.823 0.080 0.000 1.022 150 V HN 0.901 nan 8.190 nan 0.000 0.427 151 L N 2.656 123.971 121.223 0.154 0.000 2.316 151 L HA 0.627 4.967 4.340 -0.000 0.000 0.280 151 L C -0.204 176.739 176.870 0.123 0.000 1.006 151 L CA -0.097 54.823 54.840 0.133 0.000 0.836 151 L CB 1.469 43.590 42.059 0.103 0.000 1.221 151 L HN 0.786 nan 8.230 nan 0.000 0.418 152 E N 3.605 123.913 120.200 0.179 0.000 2.186 152 E HA 0.182 4.532 4.350 -0.000 0.000 0.255 152 E C -0.614 176.063 176.600 0.128 0.000 0.881 152 E CA -0.656 55.829 56.400 0.143 0.000 0.752 152 E CB 1.012 30.797 29.700 0.141 0.000 1.176 152 E HN 0.679 nan 8.360 nan 0.000 0.421 153 N N 2.314 121.056 118.700 0.070 0.000 2.642 153 N HA -0.271 4.469 4.740 -0.000 0.000 0.269 153 N C 0.594 176.120 175.510 0.027 0.000 1.073 153 N CA 0.977 54.053 53.050 0.044 0.000 0.748 153 N CB -1.711 36.801 38.487 0.043 0.000 0.894 153 N HN 0.824 nan 8.380 nan 0.000 0.548 154 G N -0.873 107.934 108.800 0.012 0.000 2.257 154 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 154 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 154 G C 0.140 175.007 174.900 -0.055 0.000 0.984 154 G CA 0.637 45.726 45.100 -0.019 0.000 0.626 154 G HN 0.766 nan 8.290 nan 0.000 0.540 155 I N 0.988 121.528 120.570 -0.051 0.000 2.336 155 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 155 I C 0.087 176.084 176.117 -0.201 0.000 0.991 155 I CA -1.040 60.150 61.300 -0.182 0.000 1.227 155 I CB 1.572 39.413 38.000 -0.264 0.000 1.366 155 I HN 0.082 nan 8.210 nan 0.000 0.466 156 L N 8.617 129.654 121.223 -0.310 0.000 2.265 156 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 156 L C -1.350 175.224 176.870 -0.494 0.000 1.058 156 L CA 0.168 54.820 54.840 -0.313 0.000 0.809 156 L CB 0.090 41.927 42.059 -0.370 0.000 1.179 156 L HN 0.278 nan 8.230 nan 0.000 0.429 157 Y N 4.909 125.042 120.300 -0.279 0.000 2.352 157 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 157 Y C -0.507 175.211 175.900 -0.303 0.000 0.992 157 Y CA -0.267 57.683 58.100 -0.250 0.000 1.100 157 Y CB 1.358 39.777 38.460 -0.068 0.000 1.192 157 Y HN 0.440 nan 8.280 nan 0.000 0.458 158 F N 2.785 122.729 119.950 -0.010 0.000 2.411 158 F HA 0.355 4.882 4.527 -0.000 0.000 0.350 158 F C 0.876 176.894 175.800 0.364 0.000 1.114 158 F CA -0.342 57.655 58.000 -0.005 0.000 1.135 158 F CB 1.151 39.778 39.000 -0.621 0.000 1.120 158 F HN 0.399 nan 8.300 nan 0.000 0.495 159 V N 1.071 121.410 119.914 0.708 0.000 3.426 159 V HA 0.351 4.471 4.120 -0.000 0.000 0.271 159 V C -0.951 175.506 176.094 0.605 0.000 1.530 159 V CA -0.279 62.363 62.300 0.571 0.000 1.021 159 V CB -0.258 31.651 31.823 0.143 0.000 0.824 159 V HN 0.641 nan 8.190 nan 0.000 0.432 160 Y N 0.756 121.381 120.300 0.542 0.000 2.513 160 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 160 Y C -1.027 175.038 175.900 0.274 0.000 1.055 160 Y CA -1.075 57.224 58.100 0.330 0.000 1.020 160 Y CB 2.275 40.870 38.460 0.224 0.000 1.301 160 Y HN 0.203 nan 8.280 nan 0.000 0.453 161 M N 6.056 125.354 119.600 -0.504 0.000 2.204 161 M HA 0.311 4.791 4.480 -0.000 0.000 0.293 161 M C -1.857 174.102 176.300 -0.569 0.000 0.994 161 M CA -0.755 54.322 55.300 -0.373 0.000 0.925 161 M CB 0.925 33.259 32.600 -0.443 0.000 1.577 161 M HN 0.958 nan 8.290 nan 0.000 0.439 162 H N 3.362 122.191 119.070 -0.401 0.000 2.886 162 H HA 0.183 4.739 4.556 -0.000 0.000 0.329 162 H C -0.105 175.062 175.328 -0.268 0.000 1.044 162 H CA 1.339 57.192 56.048 -0.325 0.000 1.456 162 H CB 0.558 30.159 29.762 -0.269 0.000 1.464 162 H HN 0.675 nan 8.280 nan 0.000 0.573 163 H N 3.732 122.364 119.070 -0.730 0.000 2.381 163 H HA 0.164 4.720 4.556 -0.000 0.000 0.252 163 H C -0.248 174.814 175.328 -0.444 0.000 0.920 163 H CA 0.907 56.719 56.048 -0.393 0.000 1.100 163 H CB 0.830 30.454 29.762 -0.230 0.000 1.435 163 H HN 0.496 nan 8.280 nan 0.000 0.454 164 L N -1.403 119.548 121.223 -0.454 0.000 2.892 164 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 164 L C -1.046 175.773 176.870 -0.086 0.000 1.058 164 L CA -1.029 53.665 54.840 -0.243 0.000 0.923 164 L CB 2.609 44.581 42.059 -0.144 0.000 1.518 164 L HN -0.117 nan 8.230 nan 0.000 0.402 165 E N 0.782 120.999 120.200 0.027 0.000 2.176 165 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 165 E C -1.230 175.344 176.600 -0.044 0.000 0.893 165 E CA -0.782 55.669 56.400 0.085 0.000 0.761 165 E CB 1.562 31.386 29.700 0.206 0.000 1.133 165 E HN 0.712 nan 8.360 nan 0.000 0.409 166 L N 2.944 124.094 121.223 -0.121 0.000 2.472 166 L HA 0.182 4.522 4.340 -0.000 0.000 0.260 166 L C 1.821 178.639 176.870 -0.086 0.000 1.209 166 L CA 0.312 55.067 54.840 -0.141 0.000 0.817 166 L CB 0.471 42.403 42.059 -0.213 0.000 1.106 166 L HN 0.911 nan 8.230 nan 0.000 0.479 167 G N 0.719 109.481 108.800 -0.062 0.000 2.450 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 167 G C 1.074 175.949 174.900 -0.042 0.000 1.130 167 G CA 0.897 45.974 45.100 -0.038 0.000 0.760 167 G HN 0.835 nan 8.290 nan 0.000 0.557 168 N N 0.117 118.782 118.700 -0.059 0.000 2.398 168 N HA 0.215 4.954 4.740 -0.000 0.000 0.188 168 N C 1.522 176.983 175.510 -0.083 0.000 1.122 168 N CA 0.993 54.008 53.050 -0.058 0.000 0.866 168 N CB -0.090 38.365 38.487 -0.053 0.000 0.970 168 N HN 0.529 nan 8.380 nan 0.000 0.462 169 G N -1.056 107.678 108.800 -0.110 0.000 2.217 169 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 169 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 169 G C -0.034 174.647 174.900 -0.366 0.000 0.990 169 G CA 0.228 45.226 45.100 -0.169 0.000 0.627 169 G HN 0.447 nan 8.290 nan 0.000 0.522 170 S N 0.669 116.202 115.700 -0.277 0.000 2.572 170 S HA 0.483 4.953 4.470 -0.000 0.000 0.279 170 S C 0.066 174.469 174.600 -0.328 0.000 1.341 170 S CA -0.101 57.927 58.200 -0.286 0.000 1.043 170 S CB 0.368 63.478 63.200 -0.149 0.000 0.887 170 S HN 0.513 nan 8.310 nan 0.000 0.516 171 H N 0.061 119.202 119.070 0.118 0.000 2.458 171 H HA 0.552 5.108 4.556 -0.000 0.000 0.330 171 H C -0.551 174.884 175.328 0.178 0.000 1.111 171 H CA -0.679 55.493 56.048 0.206 0.000 1.245 171 H CB 0.924 30.902 29.762 0.361 0.000 1.456 171 H HN 0.220 nan 8.280 nan 0.000 0.488 172 V N 2.643 122.695 119.914 0.230 0.000 2.555 172 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 172 V C 0.502 176.694 176.094 0.164 0.000 1.038 172 V CA -0.368 62.026 62.300 0.157 0.000 0.887 172 V CB 1.750 33.517 31.823 -0.094 0.000 0.991 172 V HN 1.009 nan 8.190 nan 0.000 0.434 173 G N 2.320 111.275 108.800 0.257 0.000 2.827 173 G HA2 0.790 4.750 3.960 -0.000 0.000 0.296 173 G HA3 0.790 4.750 3.960 -0.000 0.000 0.296 173 G C -0.889 173.991 174.900 -0.033 0.000 1.362 173 G CA 0.005 45.019 45.100 -0.144 0.000 0.809 173 G HN 0.952 nan 8.290 nan 0.000 0.522 174 S N -0.889 114.666 115.700 -0.241 0.000 2.667 174 S HA 0.697 5.166 4.470 -0.000 0.000 0.292 174 S C -0.214 174.207 174.600 -0.300 0.000 1.126 174 S CA -0.693 57.323 58.200 -0.306 0.000 0.881 174 S CB 1.914 64.842 63.200 -0.453 0.000 1.132 174 S HN 1.073 nan 8.310 nan 0.000 0.492 175 N N -0.210 118.213 118.700 -0.462 0.000 2.431 175 N HA 0.332 5.072 4.740 -0.000 0.000 0.289 175 N C -0.212 175.109 175.510 -0.316 0.000 1.277 175 N CA -0.885 52.037 53.050 -0.213 0.000 0.972 175 N CB -0.651 37.713 38.487 -0.205 0.000 1.143 175 N HN 0.559 nan 8.380 nan 0.000 0.578 176 F N -1.131 118.835 119.950 0.026 0.000 2.797 176 F HA 0.244 4.771 4.527 -0.000 0.000 0.302 176 F C 1.686 177.373 175.800 -0.187 0.000 1.130 176 F CA 0.064 58.023 58.000 -0.068 0.000 1.387 176 F CB 0.067 39.040 39.000 -0.044 0.000 1.107 176 F HN 0.409 nan 8.300 nan 0.000 0.577 177 E N -0.208 119.952 120.200 -0.067 0.000 2.442 177 E HA 0.115 4.465 4.350 -0.000 0.000 0.195 177 E C 1.941 178.458 176.600 -0.139 0.000 1.030 177 E CA 0.817 57.156 56.400 -0.101 0.000 0.869 177 E CB -0.003 29.648 29.700 -0.082 0.000 0.857 177 E HN 0.365 nan 8.360 nan 0.000 0.505 178 G N 2.325 111.009 108.800 -0.192 0.000 2.144 178 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 178 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 178 G C 0.053 174.791 174.900 -0.269 0.000 0.988 178 G CA 0.287 45.252 45.100 -0.225 0.000 0.659 178 G HN 0.294 nan 8.290 nan 0.000 0.522 179 E N 0.112 120.141 120.200 -0.285 0.000 2.200 179 E HA 0.599 4.949 4.350 -0.000 0.000 0.283 179 E C 0.568 176.937 176.600 -0.385 0.000 1.015 179 E CA -0.931 55.290 56.400 -0.299 0.000 0.819 179 E CB 0.415 29.957 29.700 -0.263 0.000 1.081 179 E HN 0.204 nan 8.360 nan 0.000 0.397 180 M N 4.815 124.221 119.600 -0.322 0.000 2.217 180 M HA 0.145 4.625 4.480 -0.000 0.000 0.352 180 M C -1.343 174.864 176.300 -0.154 0.000 1.376 180 M CA 0.090 55.232 55.300 -0.264 0.000 1.107 180 M CB 0.207 32.688 32.600 -0.197 0.000 1.723 180 M HN 0.417 nan 8.290 nan 0.000 0.461 181 Y N 3.589 123.893 120.300 0.008 0.000 2.610 181 Y HA 0.316 4.866 4.550 -0.000 0.000 0.332 181 Y C 1.547 177.528 175.900 0.134 0.000 1.201 181 Y CA 1.189 59.338 58.100 0.082 0.000 1.465 181 Y CB 0.475 39.038 38.460 0.172 0.000 1.283 181 Y HN 0.956 nan 8.280 nan 0.000 0.563 182 G N 1.559 110.469 108.800 0.182 0.000 2.184 182 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 182 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 182 G C 1.012 175.669 174.900 -0.406 0.000 0.975 182 G CA 0.360 45.431 45.100 -0.047 0.000 0.642 182 G HN 1.809 nan 8.290 nan 0.000 0.536 183 G N -1.598 107.073 108.800 -0.215 0.000 2.203 183 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 183 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 183 G C 0.411 175.145 174.900 -0.278 0.000 1.012 183 G CA 0.875 45.829 45.100 -0.244 0.000 0.749 183 G HN 1.341 nan 8.290 nan 0.000 0.512 184 Y N 0.336 120.604 120.300 -0.053 0.000 2.379 184 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 184 Y C 1.220 177.064 175.900 -0.093 0.000 1.238 184 Y CA -0.165 57.902 58.100 -0.056 0.000 1.405 184 Y CB 0.599 39.039 38.460 -0.034 0.000 1.310 184 Y HN 0.200 nan 8.280 nan 0.000 0.569 185 E N 1.700 121.953 120.200 0.089 0.000 2.266 185 E HA 0.046 4.396 4.350 -0.000 0.000 0.277 185 E C -0.858 175.747 176.600 0.007 0.000 1.018 185 E CA -0.725 55.679 56.400 0.007 0.000 0.840 185 E CB 0.708 30.416 29.700 0.014 0.000 1.082 185 E HN 0.527 nan 8.360 nan 0.000 0.395 186 D N 3.657 124.036 120.400 -0.035 0.000 2.688 186 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 186 D C -0.361 176.004 176.300 0.107 0.000 1.116 186 D CA -0.121 53.886 54.000 0.012 0.000 1.023 186 D CB 0.206 41.006 40.800 0.001 0.000 1.100 186 D HN 0.078 nan 8.370 nan 0.000 0.487 187 Q N 0.833 120.664 119.800 0.052 0.000 2.421 187 Q HA 0.307 4.646 4.340 -0.000 0.000 0.280 187 Q C -2.394 173.603 176.000 -0.006 0.000 1.085 187 Q CA -1.703 54.124 55.803 0.041 0.000 0.807 187 Q CB 2.701 31.468 28.738 0.048 0.000 1.405 187 Q HN 0.118 nan 8.270 nan 0.000 0.419 188 P HA -0.007 nan 4.420 nan 0.000 0.254 188 P C 0.099 177.390 177.300 -0.015 0.000 1.631 188 P CA 0.260 63.342 63.100 -0.029 0.000 0.861 188 P CB -0.009 31.670 31.700 -0.035 0.000 1.663 189 S N -0.361 115.337 115.700 -0.004 0.000 2.632 189 S HA 0.401 4.871 4.470 -0.000 0.000 0.267 189 S C 0.343 174.947 174.600 0.005 0.000 1.193 189 S CA -0.722 57.480 58.200 0.004 0.000 1.003 189 S CB 0.542 63.750 63.200 0.014 0.000 1.073 189 S HN 0.114 nan 8.310 nan 0.000 0.553 190 M N 2.112 121.719 119.600 0.011 0.000 2.065 190 M HA 0.261 4.741 4.480 -0.000 0.000 0.332 190 M C -0.914 175.403 176.300 0.029 0.000 0.988 190 M CA -0.359 54.949 55.300 0.013 0.000 0.944 190 M CB 0.454 33.059 32.600 0.007 0.000 1.357 190 M HN 0.775 nan 8.290 nan 0.000 0.388 191 Q N 4.235 124.063 119.800 0.046 0.000 2.312 191 Q HA 0.643 4.983 4.340 -0.000 0.000 0.263 191 Q C -1.468 174.592 176.000 0.100 0.000 0.995 191 Q CA -0.910 54.951 55.803 0.096 0.000 0.853 191 Q CB 2.123 30.969 28.738 0.180 0.000 1.300 191 Q HN 0.625 nan 8.270 nan 0.000 0.448 192 L N 1.581 122.870 121.223 0.110 0.000 2.379 192 L HA 0.278 4.618 4.340 -0.000 0.000 0.269 192 L C 1.459 178.436 176.870 0.179 0.000 1.084 192 L CA -0.454 54.443 54.840 0.094 0.000 0.802 192 L CB 1.156 43.247 42.059 0.055 0.000 1.175 192 L HN 0.880 nan 8.230 nan 0.000 0.448 193 E N 1.561 121.836 120.200 0.125 0.000 2.033 193 E HA 0.113 4.463 4.350 -0.000 0.000 0.189 193 E C 0.730 177.408 176.600 0.129 0.000 0.979 193 E CA 0.841 57.346 56.400 0.176 0.000 0.802 193 E CB 0.200 29.940 29.700 0.067 0.000 0.763 193 E HN 0.842 nan 8.360 nan 0.000 0.449 194 G N -0.075 108.763 108.800 0.063 0.000 2.592 194 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.684 194 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.684 194 G C -0.161 174.748 174.900 0.014 0.000 1.291 194 G CA -0.329 44.791 45.100 0.033 0.000 0.891 194 G HN 0.380 nan 8.290 nan 0.000 0.544 195 T N -0.458 114.094 114.554 -0.002 0.000 2.814 195 T HA 0.444 4.794 4.350 -0.000 0.000 0.297 195 T C 0.498 175.183 174.700 -0.026 0.000 0.956 195 T CA -0.108 61.981 62.100 -0.019 0.000 1.123 195 T CB 1.011 69.863 68.868 -0.027 0.000 0.902 195 T HN 0.719 nan 8.240 nan 0.000 0.528 196 N N 2.444 121.120 118.700 -0.040 0.000 2.529 196 N HA 0.257 4.997 4.740 -0.000 0.000 0.278 196 N C -0.890 174.561 175.510 -0.098 0.000 1.146 196 N CA -0.415 52.602 53.050 -0.055 0.000 0.980 196 N CB 1.288 39.739 38.487 -0.061 0.000 1.124 196 N HN 0.488 nan 8.380 nan 0.000 0.458 197 V N 4.957 124.812 119.914 -0.099 0.000 2.328 197 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 197 V C 0.704 176.675 176.094 -0.205 0.000 1.021 197 V CA -0.691 61.525 62.300 -0.141 0.000 0.838 197 V CB 1.182 32.964 31.823 -0.068 0.000 0.999 197 V HN 0.647 nan 8.190 nan 0.000 0.447 198 M N 2.898 122.241 119.600 -0.428 0.000 2.250 198 M HA 0.058 4.538 4.480 -0.000 0.000 0.337 198 M C 0.746 176.902 176.300 -0.239 0.000 1.161 198 M CA 0.740 55.739 55.300 -0.501 0.000 1.088 198 M CB 0.557 32.451 32.600 -1.176 0.000 1.639 198 M HN 0.662 nan 8.290 nan 0.000 0.447 199 S N 1.680 117.333 115.700 -0.079 0.000 2.422 199 S HA 0.150 4.620 4.470 -0.000 0.000 0.283 199 S C 1.154 175.871 174.600 0.196 0.000 1.163 199 S CA -0.534 57.707 58.200 0.069 0.000 1.054 199 S CB 0.467 63.704 63.200 0.061 0.000 0.967 199 S HN 0.679 nan 8.310 nan 0.000 0.499 200 S N 4.567 120.459 115.700 0.320 0.000 2.368 200 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 200 S C 1.357 176.136 174.600 0.300 0.000 1.030 200 S CA 1.345 59.794 58.200 0.416 0.000 0.999 200 S CB -0.389 63.120 63.200 0.515 0.000 0.844 200 S HN 0.802 nan 8.310 nan 0.000 0.459 201 D N 1.923 122.510 120.400 0.312 0.000 2.103 201 D HA -0.111 4.529 4.640 -0.000 0.000 0.190 201 D C 1.803 178.352 176.300 0.415 0.000 0.997 201 D CA 1.169 55.423 54.000 0.425 0.000 0.833 201 D CB -0.687 40.282 40.800 0.282 0.000 0.961 201 D HN 0.254 nan 8.370 nan 0.000 0.447 202 N N 0.119 118.987 118.700 0.279 0.000 2.166 202 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 202 N C 2.005 177.685 175.510 0.284 0.000 1.019 202 N CA 0.426 53.632 53.050 0.260 0.000 0.856 202 N CB -0.515 38.068 38.487 0.159 0.000 0.993 202 N HN 0.112 nan 8.380 nan 0.000 0.426 203 V N 0.561 120.626 119.914 0.252 0.000 2.358 203 V HA -0.121 3.998 4.120 -0.000 0.000 0.246 203 V C 2.390 178.611 176.094 0.212 0.000 1.047 203 V CA 0.958 63.418 62.300 0.266 0.000 1.035 203 V CB -0.460 31.549 31.823 0.310 0.000 0.658 203 V HN 0.064 nan 8.190 nan 0.000 0.452 204 V N 0.394 120.374 119.914 0.110 0.000 2.343 204 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 204 V C 2.710 178.844 176.094 0.067 0.000 1.051 204 V CA 2.026 64.252 62.300 -0.122 0.000 1.036 204 V CB -1.039 30.516 31.823 -0.446 0.000 0.654 204 V HN 0.564 nan 8.190 nan 0.000 0.451 205 A N -0.346 122.711 122.820 0.396 0.000 1.902 205 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 205 A C 2.110 179.899 177.584 0.342 0.000 1.181 205 A CA 2.045 54.390 52.037 0.514 0.000 0.623 205 A CB -0.749 18.537 19.000 0.477 0.000 0.818 205 A HN 0.524 nan 8.150 nan 0.000 0.443 206 F N 0.873 120.894 119.950 0.118 0.000 2.091 206 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 206 F C 1.907 177.679 175.800 -0.047 0.000 1.103 206 F CA 1.833 59.838 58.000 0.008 0.000 1.228 206 F CB -0.523 38.477 39.000 -0.001 0.000 0.984 206 F HN 0.153 nan 8.300 nan 0.000 0.477 207 L N -1.342 119.727 121.223 -0.256 0.000 2.083 207 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 207 L C 2.459 179.207 176.870 -0.203 0.000 1.083 207 L CA 1.512 56.082 54.840 -0.450 0.000 0.752 207 L CB -1.039 40.753 42.059 -0.444 0.000 0.899 207 L HN 0.193 nan 8.230 nan 0.000 0.433 208 Y N -0.185 120.090 120.300 -0.041 0.000 2.181 208 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 208 Y C 2.698 178.589 175.900 -0.016 0.000 1.146 208 Y CA 0.827 58.934 58.100 0.012 0.000 1.164 208 Y CB -0.277 38.234 38.460 0.086 0.000 0.982 208 Y HN 0.166 nan 8.280 nan 0.000 0.515 209 A N 0.189 123.069 122.820 0.100 0.000 1.908 209 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 209 A C 2.379 179.918 177.584 -0.074 0.000 1.181 209 A CA 1.871 53.902 52.037 -0.011 0.000 0.627 209 A CB -1.201 17.754 19.000 -0.075 0.000 0.818 209 A HN 0.449 nan 8.150 nan 0.000 0.445 210 A N -0.171 122.550 122.820 -0.165 0.000 1.858 210 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 210 A C 2.176 179.763 177.584 0.005 0.000 1.190 210 A CA 1.491 53.464 52.037 -0.106 0.000 0.617 210 A CB -0.707 18.196 19.000 -0.161 0.000 0.827 210 A HN 0.472 nan 8.150 nan 0.000 0.443 211 L N -0.413 120.835 121.223 0.041 0.000 2.012 211 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 211 L C 2.421 179.295 176.870 0.007 0.000 1.073 211 L CA 1.456 56.287 54.840 -0.014 0.000 0.748 211 L CB -0.612 41.456 42.059 0.015 0.000 0.891 211 L HN 0.376 nan 8.230 nan 0.000 0.431 212 I N -0.036 120.558 120.570 0.041 0.000 2.567 212 I HA -0.251 3.919 4.170 -0.000 0.000 0.257 212 I C 1.788 177.893 176.117 -0.019 0.000 1.184 212 I CA 1.107 62.419 61.300 0.020 0.000 1.451 212 I CB -0.373 37.632 38.000 0.008 0.000 1.089 212 I HN 0.335 nan 8.210 nan 0.000 0.441 213 N N 0.464 119.152 118.700 -0.020 0.000 2.336 213 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 213 N C 1.083 176.587 175.510 -0.009 0.000 1.113 213 N CA 0.884 53.922 53.050 -0.020 0.000 0.858 213 N CB 0.563 39.040 38.487 -0.017 0.000 0.970 213 N HN 0.309 nan 8.380 nan 0.000 0.471 214 G N -0.321 108.469 108.800 -0.016 0.000 2.179 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 214 G C -0.447 174.440 174.900 -0.021 0.000 0.990 214 G CA -0.241 44.848 45.100 -0.018 0.000 0.646 214 G HN 0.430 nan 8.290 nan 0.000 0.517 215 E N 0.299 120.487 120.200 -0.019 0.000 2.174 215 E HA 0.578 4.928 4.350 -0.000 0.000 0.282 215 E C 0.935 177.363 176.600 -0.287 0.000 0.992 215 E CA -0.589 55.804 56.400 -0.011 0.000 0.803 215 E CB 0.603 30.386 29.700 0.137 0.000 1.090 215 E HN 0.574 nan 8.360 nan 0.000 0.396 216 R N 3.263 123.506 120.500 -0.427 0.000 2.518 216 R HA 0.083 4.422 4.340 -0.000 0.000 0.419 216 R C 0.915 176.766 176.300 -0.749 0.000 0.902 216 R CA -0.401 55.180 56.100 -0.864 0.000 1.146 216 R CB -0.359 29.642 30.300 -0.498 0.000 1.652 216 R HN 0.663 nan 8.270 nan 0.000 0.555 217 W N 1.355 122.408 121.300 -0.411 0.000 2.421 217 W HA -0.100 4.560 4.660 -0.000 0.000 0.270 217 W C 0.413 176.815 176.519 -0.196 0.000 1.233 217 W CA 0.422 57.635 57.345 -0.219 0.000 1.226 217 W CB -0.593 28.814 29.460 -0.088 0.000 1.121 217 W HN 0.145 nan 8.180 nan 0.000 0.579 218 F N 0.796 120.172 119.950 -0.956 0.000 2.797 218 F HA 0.431 4.957 4.527 -0.000 0.000 0.302 218 F C 0.662 176.183 175.800 -0.464 0.000 1.130 218 F CA -1.057 56.385 58.000 -0.931 0.000 1.387 218 F CB -1.518 36.593 39.000 -1.482 0.000 1.107 218 F HN -0.367 nan 8.300 nan 0.000 0.577 219 V N 1.636 121.139 119.914 -0.685 0.000 2.585 219 V HA -0.001 4.119 4.120 -0.000 0.000 0.296 219 V C 1.239 177.207 176.094 -0.210 0.000 1.035 219 V CA 1.086 63.135 62.300 -0.417 0.000 1.084 219 V CB 1.035 32.596 31.823 -0.436 0.000 0.953 219 V HN 0.544 nan 8.190 nan 0.000 0.483 220 T N 2.956 117.421 114.554 -0.148 0.000 3.010 220 T HA 0.068 4.418 4.350 -0.000 0.000 0.257 220 T C 1.280 175.928 174.700 -0.087 0.000 1.020 220 T CA 0.560 62.601 62.100 -0.098 0.000 0.938 220 T CB -0.364 68.454 68.868 -0.084 0.000 1.049 220 T HN 0.847 nan 8.240 nan 0.000 0.522 221 N N 0.878 119.520 118.700 -0.098 0.000 2.853 221 N HA -0.126 4.613 4.740 -0.000 0.000 0.239 221 N C -0.340 175.130 175.510 -0.066 0.000 0.967 221 N CA 1.725 54.728 53.050 -0.078 0.000 0.973 221 N CB -1.629 36.819 38.487 -0.066 0.000 1.104 221 N HN 0.431 nan 8.380 nan 0.000 0.602 222 T N 1.021 115.533 114.554 -0.069 0.000 2.799 222 T HA 0.490 4.840 4.350 -0.000 0.000 0.286 222 T C 0.523 175.179 174.700 -0.074 0.000 0.973 222 T CA -0.431 61.631 62.100 -0.062 0.000 1.035 222 T CB 1.839 70.672 68.868 -0.058 0.000 0.932 222 T HN 0.276 nan 8.240 nan 0.000 0.469 223 S N 2.994 118.655 115.700 -0.065 0.000 2.621 223 S HA 0.774 5.244 4.470 -0.000 0.000 0.302 223 S C -0.512 174.050 174.600 -0.063 0.000 1.093 223 S CA -1.062 57.095 58.200 -0.072 0.000 1.017 223 S CB 1.573 64.737 63.200 -0.060 0.000 1.077 223 S HN 0.758 nan 8.310 nan 0.000 0.517 224 M N 3.242 122.800 119.600 -0.070 0.000 2.197 224 M HA 0.386 4.866 4.480 -0.000 0.000 0.301 224 M C -0.106 176.185 176.300 -0.014 0.000 0.987 224 M CA -0.468 54.806 55.300 -0.043 0.000 0.921 224 M CB 1.784 34.350 32.600 -0.057 0.000 1.569 224 M HN 1.019 nan 8.290 nan 0.000 0.431 225 S N 4.027 119.733 115.700 0.010 0.000 2.558 225 S HA -0.020 4.450 4.470 -0.000 0.000 0.287 225 S C 0.991 175.633 174.600 0.070 0.000 1.321 225 S CA -0.401 57.816 58.200 0.029 0.000 1.048 225 S CB 0.631 63.851 63.200 0.034 0.000 0.844 225 S HN 0.963 nan 8.310 nan 0.000 0.512 226 L N 0.834 122.098 121.223 0.069 0.000 2.131 226 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 226 L C 2.232 179.201 176.870 0.165 0.000 1.092 226 L CA 1.796 56.706 54.840 0.117 0.000 0.759 226 L CB -0.460 41.651 42.059 0.087 0.000 0.903 226 L HN 0.789 nan 8.230 nan 0.000 0.435 227 E N -0.124 120.143 120.200 0.112 0.000 2.047 227 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 227 E C 2.257 178.920 176.600 0.105 0.000 0.987 227 E CA 1.535 57.995 56.400 0.099 0.000 0.799 227 E CB -0.333 29.407 29.700 0.067 0.000 0.752 227 E HN 0.393 nan 8.360 nan 0.000 0.449 228 S N -0.098 115.662 115.700 0.100 0.000 2.383 228 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 228 S C 1.722 176.401 174.600 0.132 0.000 1.026 228 S CA 0.923 59.179 58.200 0.093 0.000 0.981 228 S CB -0.380 62.858 63.200 0.063 0.000 0.818 228 S HN 0.346 nan 8.310 nan 0.000 0.472 229 Y N 3.413 123.747 120.300 0.057 0.000 2.114 229 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 229 Y C 2.018 178.039 175.900 0.203 0.000 1.143 229 Y CA 1.607 59.764 58.100 0.095 0.000 1.135 229 Y CB -0.594 37.886 38.460 0.033 0.000 0.980 229 Y HN 0.180 nan 8.280 nan 0.000 0.499 230 N N -0.310 118.471 118.700 0.135 0.000 2.149 230 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 230 N C 1.868 177.373 175.510 -0.008 0.000 1.019 230 N CA 2.147 55.233 53.050 0.059 0.000 0.857 230 N CB -0.925 37.642 38.487 0.133 0.000 0.997 230 N HN 0.644 nan 8.380 nan 0.000 0.426 231 T N -2.648 111.924 114.554 0.029 0.000 2.821 231 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 231 T C 1.762 176.458 174.700 -0.008 0.000 1.046 231 T CA 0.790 62.900 62.100 0.017 0.000 1.139 231 T CB -0.723 68.171 68.868 0.043 0.000 0.871 231 T HN 0.417 nan 8.240 nan 0.000 0.454 232 W N 2.359 123.546 121.300 -0.189 0.000 2.388 232 W HA 0.202 4.862 4.660 -0.000 0.000 0.294 232 W C 2.570 178.924 176.519 -0.276 0.000 1.212 232 W CA 1.041 58.253 57.345 -0.223 0.000 1.271 232 W CB -0.512 28.787 29.460 -0.267 0.000 1.126 232 W HN 0.341 nan 8.180 nan 0.000 0.535 233 A N 1.033 123.656 122.820 -0.329 0.000 1.883 233 A HA -0.267 4.052 4.320 -0.000 0.000 0.217 233 A C 1.977 179.386 177.584 -0.291 0.000 1.186 233 A CA 2.247 54.039 52.037 -0.409 0.000 0.624 233 A CB -0.850 18.005 19.000 -0.242 0.000 0.822 233 A HN 0.397 nan 8.150 nan 0.000 0.444 234 K N -0.960 119.327 120.400 -0.188 0.000 2.113 234 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 234 K C 1.491 177.989 176.600 -0.170 0.000 1.047 234 K CA 1.765 57.976 56.287 -0.127 0.000 0.928 234 K CB -0.370 32.084 32.500 -0.077 0.000 0.716 234 K HN 0.496 nan 8.250 nan 0.000 0.446 235 T N 0.748 115.144 114.554 -0.263 0.000 3.107 235 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 235 T C 0.782 175.281 174.700 -0.336 0.000 1.096 235 T CA 0.258 62.207 62.100 -0.252 0.000 1.012 235 T CB 0.088 68.824 68.868 -0.220 0.000 0.977 235 T HN 0.179 nan 8.240 nan 0.000 0.527 236 N N 1.035 119.440 118.700 -0.492 0.000 2.238 236 N HA 0.132 4.872 4.740 -0.000 0.000 0.235 236 N C -0.420 175.045 175.510 -0.074 0.000 1.209 236 N CA 0.011 52.784 53.050 -0.462 0.000 0.879 236 N CB 0.897 38.667 38.487 -1.195 0.000 1.136 236 N HN 0.031 nan 8.380 nan 0.000 0.517 237 S N 0.574 116.236 115.700 -0.062 0.000 3.797 237 S HA -0.175 4.295 4.470 -0.000 0.000 0.374 237 S C -0.692 173.898 174.600 -0.016 0.000 0.970 237 S CA 0.551 58.735 58.200 -0.027 0.000 1.177 237 S CB -1.583 61.577 63.200 -0.068 0.000 0.891 237 S HN 0.352 nan 8.310 nan 0.000 0.491 238 F N 0.537 120.415 119.950 -0.120 0.000 2.599 238 F HA 0.535 5.062 4.527 -0.000 0.000 0.311 238 F C 0.786 176.600 175.800 0.022 0.000 1.076 238 F CA -0.397 57.602 58.000 -0.002 0.000 0.937 238 F CB 1.469 40.510 39.000 0.069 0.000 1.282 238 F HN 0.134 nan 8.300 nan 0.000 0.460 239 T N -1.270 113.436 114.554 0.252 0.000 2.899 239 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 239 T C -0.204 174.656 174.700 0.267 0.000 1.033 239 T CA -0.830 61.387 62.100 0.196 0.000 1.084 239 T CB 0.778 69.743 68.868 0.162 0.000 0.979 239 T HN 0.538 nan 8.240 nan 0.000 0.532 240 E N 1.231 121.547 120.200 0.195 0.000 2.338 240 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 240 E C -0.226 176.526 176.600 0.253 0.000 1.029 240 E CA -0.790 55.742 56.400 0.220 0.000 0.872 240 E CB 0.657 30.441 29.700 0.139 0.000 1.015 240 E HN 0.381 nan 8.360 nan 0.000 0.417 241 L N 3.178 124.594 121.223 0.321 0.000 2.455 241 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 241 L C 1.151 178.136 176.870 0.191 0.000 1.174 241 L CA 0.822 55.815 54.840 0.255 0.000 0.869 241 L CB 0.943 43.130 42.059 0.214 0.000 1.130 241 L HN 0.651 nan 8.230 nan 0.000 0.474 242 S N 2.641 118.445 115.700 0.174 0.000 2.344 242 S HA -0.058 4.412 4.470 -0.000 0.000 0.217 242 S C 0.813 175.487 174.600 0.124 0.000 1.033 242 S CA 1.153 59.432 58.200 0.130 0.000 1.017 242 S CB 0.016 63.284 63.200 0.112 0.000 0.941 242 S HN 0.874 nan 8.310 nan 0.000 0.430 243 S N -0.473 115.316 115.700 0.148 0.000 2.761 243 S HA 0.385 4.855 4.470 -0.000 0.000 0.290 243 S C 0.019 174.738 174.600 0.198 0.000 1.222 243 S CA -0.021 58.260 58.200 0.135 0.000 0.954 243 S CB 0.954 64.214 63.200 0.099 0.000 1.281 243 S HN 0.369 nan 8.310 nan 0.000 0.527 244 T N -2.686 111.978 114.554 0.183 0.000 3.084 244 T HA 0.290 4.640 4.350 -0.000 0.000 0.270 244 T C 0.722 175.584 174.700 0.270 0.000 1.008 244 T CA 0.617 62.884 62.100 0.279 0.000 0.900 244 T CB 0.006 68.968 68.868 0.157 0.000 1.084 244 T HN 0.446 nan 8.240 nan 0.000 0.538 245 D N 2.487 122.976 120.400 0.148 0.000 2.178 245 D HA 0.016 4.656 4.640 -0.000 0.000 0.201 245 D C 2.187 178.494 176.300 0.011 0.000 0.980 245 D CA 1.258 55.300 54.000 0.070 0.000 0.842 245 D CB -0.376 40.446 40.800 0.035 0.000 0.948 245 D HN 0.532 nan 8.370 nan 0.000 0.472 246 A N -0.879 121.904 122.820 -0.062 0.000 2.070 246 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 246 A C 1.396 178.676 177.584 -0.506 0.000 1.159 246 A CA 0.858 52.679 52.037 -0.361 0.000 0.656 246 A CB -0.649 17.977 19.000 -0.623 0.000 0.800 246 A HN 0.308 nan 8.150 nan 0.000 0.453 247 F N -1.215 118.734 119.950 -0.002 0.000 2.661 247 F HA 0.202 4.729 4.527 -0.000 0.000 0.306 247 F C 2.040 177.755 175.800 -0.142 0.000 1.094 247 F CA 0.151 58.106 58.000 -0.074 0.000 1.254 247 F CB -0.379 38.631 39.000 0.016 0.000 1.040 247 F HN -0.008 nan 8.300 nan 0.000 0.562 248 S N 0.871 116.608 115.700 0.063 0.000 2.393 248 S HA -0.343 4.127 4.470 -0.000 0.000 0.234 248 S C 2.186 176.751 174.600 -0.060 0.000 1.064 248 S CA 2.116 60.320 58.200 0.007 0.000 1.088 248 S CB -0.363 62.832 63.200 -0.008 0.000 0.939 248 S HN 0.519 nan 8.310 nan 0.000 0.448 249 M N 0.419 119.960 119.600 -0.099 0.000 2.132 249 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 249 M C 1.826 178.004 176.300 -0.203 0.000 1.065 249 M CA 1.356 56.565 55.300 -0.151 0.000 1.122 249 M CB -0.229 32.269 32.600 -0.171 0.000 1.365 249 M HN 0.290 nan 8.290 nan 0.000 0.411 250 L N -0.207 120.857 121.223 -0.266 0.000 2.093 250 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 250 L C 2.664 179.216 176.870 -0.531 0.000 1.085 250 L CA 1.140 55.696 54.840 -0.475 0.000 0.755 250 L CB -0.867 40.672 42.059 -0.867 0.000 0.904 250 L HN 0.340 nan 8.230 nan 0.000 0.435 251 A N -0.153 122.435 122.820 -0.387 0.000 1.969 251 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 251 A C 2.495 180.063 177.584 -0.026 0.000 1.169 251 A CA 1.512 53.506 52.037 -0.072 0.000 0.635 251 A CB -0.493 18.535 19.000 0.046 0.000 0.810 251 A HN 0.391 nan 8.150 nan 0.000 0.445 252 A N -0.326 122.452 122.820 -0.069 0.000 1.872 252 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 252 A C 2.084 179.642 177.584 -0.043 0.000 1.187 252 A CA 1.486 53.493 52.037 -0.051 0.000 0.614 252 A CB -0.315 18.642 19.000 -0.070 0.000 0.826 252 A HN 0.282 nan 8.150 nan 0.000 0.442 253 K N -0.178 120.184 120.400 -0.064 0.000 2.147 253 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 253 K C 2.119 178.742 176.600 0.038 0.000 1.049 253 K CA 1.937 58.215 56.287 -0.016 0.000 0.936 253 K CB -0.601 31.902 32.500 0.004 0.000 0.722 253 K HN 0.743 nan 8.250 nan 0.000 0.446 254 T N -4.123 110.462 114.554 0.052 0.000 3.040 254 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 254 T C 1.440 176.172 174.700 0.053 0.000 1.064 254 T CA 0.915 63.065 62.100 0.084 0.000 1.110 254 T CB 0.388 69.369 68.868 0.187 0.000 0.921 254 T HN 0.279 nan 8.240 nan 0.000 0.480 255 G N 1.175 110.002 108.800 0.046 0.000 2.179 255 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 255 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 255 G C -0.138 174.780 174.900 0.030 0.000 0.977 255 G CA -0.004 45.111 45.100 0.024 0.000 0.641 255 G HN 0.645 nan 8.290 nan 0.000 0.533 256 Q N 1.055 120.903 119.800 0.079 0.000 2.307 256 Q HA 0.576 4.916 4.340 -0.000 0.000 0.262 256 Q C 0.558 176.629 176.000 0.118 0.000 0.961 256 Q CA 0.229 56.064 55.803 0.054 0.000 0.882 256 Q CB 1.712 30.454 28.738 0.006 0.000 1.264 256 Q HN 0.719 nan 8.270 nan 0.000 0.446 257 S N 0.107 115.831 115.700 0.040 0.000 2.614 257 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 257 S C 1.311 175.909 174.600 -0.002 0.000 1.303 257 S CA -0.703 57.526 58.200 0.048 0.000 1.000 257 S CB 0.848 64.052 63.200 0.005 0.000 0.935 257 S HN 0.349 nan 8.310 nan 0.000 0.551 258 V N 1.640 121.553 119.914 -0.001 0.000 2.343 258 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 258 V C 2.580 178.545 176.094 -0.215 0.000 1.051 258 V CA 2.284 64.487 62.300 -0.163 0.000 1.036 258 V CB -1.378 30.335 31.823 -0.183 0.000 0.654 258 V HN 0.883 nan 8.190 nan 0.000 0.451 259 E N 0.162 120.283 120.200 -0.133 0.000 2.160 259 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 259 E C 2.216 178.726 176.600 -0.150 0.000 0.991 259 E CA 1.221 57.543 56.400 -0.130 0.000 0.810 259 E CB -0.251 29.407 29.700 -0.069 0.000 0.742 259 E HN 0.571 nan 8.360 nan 0.000 0.466 260 K N -0.001 120.315 120.400 -0.140 0.000 2.057 260 K HA -0.026 4.293 4.320 -0.000 0.000 0.206 260 K C 2.091 178.577 176.600 -0.191 0.000 1.050 260 K CA 0.825 57.026 56.287 -0.143 0.000 0.935 260 K CB -0.120 32.308 32.500 -0.119 0.000 0.715 260 K HN 0.130 nan 8.250 nan 0.000 0.439 261 L N 1.072 122.141 121.223 -0.257 0.000 2.131 261 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 261 L C 2.269 178.947 176.870 -0.319 0.000 1.092 261 L CA 0.955 55.609 54.840 -0.310 0.000 0.759 261 L CB -0.448 41.324 42.059 -0.479 0.000 0.903 261 L HN 0.208 nan 8.230 nan 0.000 0.435 262 L N -0.306 120.698 121.223 -0.364 0.000 2.083 262 L HA -0.259 4.080 4.340 -0.000 0.000 0.209 262 L C 2.164 178.863 176.870 -0.284 0.000 1.083 262 L CA 1.668 56.236 54.840 -0.453 0.000 0.752 262 L CB -0.591 41.160 42.059 -0.513 0.000 0.899 262 L HN 0.323 nan 8.230 nan 0.000 0.433 263 D N -0.521 119.744 120.400 -0.224 0.000 2.144 263 D HA -0.150 4.489 4.640 -0.000 0.000 0.200 263 D C 2.184 178.356 176.300 -0.213 0.000 0.978 263 D CA 1.147 55.025 54.000 -0.204 0.000 0.833 263 D CB 0.244 40.955 40.800 -0.149 0.000 0.961 263 D HN 0.085 nan 8.370 nan 0.000 0.470 264 S N -0.169 115.417 115.700 -0.191 0.000 2.382 264 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 264 S C 1.868 176.356 174.600 -0.188 0.000 1.027 264 S CA 0.448 58.551 58.200 -0.160 0.000 0.991 264 S CB -0.138 62.995 63.200 -0.113 0.000 0.823 264 S HN 0.316 nan 8.310 nan 0.000 0.469 265 I N 1.498 121.935 120.570 -0.221 0.000 2.099 265 I HA -0.124 4.046 4.170 -0.000 0.000 0.239 265 I C 2.376 178.320 176.117 -0.289 0.000 1.066 265 I CA 1.071 62.262 61.300 -0.183 0.000 1.324 265 I CB -1.702 36.211 38.000 -0.145 0.000 1.037 265 I HN 0.132 nan 8.210 nan 0.000 0.401 266 V N 1.182 120.741 119.914 -0.591 0.000 2.278 266 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 266 V C 2.719 178.602 176.094 -0.352 0.000 1.062 266 V CA 2.040 63.761 62.300 -0.965 0.000 1.038 266 V CB -0.812 30.297 31.823 -1.189 0.000 0.646 266 V HN 0.402 nan 8.190 nan 0.000 0.447 267 R N -0.589 119.781 120.500 -0.217 0.000 2.073 267 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 267 R C 2.276 178.602 176.300 0.043 0.000 1.120 267 R CA 1.100 57.162 56.100 -0.062 0.000 0.967 267 R CB -0.360 29.908 30.300 -0.053 0.000 0.862 267 R HN 0.403 nan 8.270 nan 0.000 0.436 268 L N 0.894 122.141 121.223 0.040 0.000 2.201 268 L HA -0.141 4.198 4.340 -0.000 0.000 0.212 268 L C 1.950 179.009 176.870 0.314 0.000 1.105 268 L CA 0.861 55.810 54.840 0.181 0.000 0.775 268 L CB -0.395 41.720 42.059 0.094 0.000 0.913 268 L HN 0.214 nan 8.230 nan 0.000 0.440 269 N N 0.537 119.376 118.700 0.230 0.000 2.443 269 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 269 N C 1.479 177.144 175.510 0.260 0.000 1.037 269 N CA 1.024 54.254 53.050 0.300 0.000 0.896 269 N CB 0.081 38.788 38.487 0.367 0.000 0.959 269 N HN 0.220 nan 8.380 nan 0.000 0.442 270 K N -0.823 119.709 120.400 0.220 0.000 2.459 270 K HA 0.221 4.541 4.320 -0.000 0.000 0.193 270 K C 0.109 176.823 176.600 0.189 0.000 1.030 270 K CA 0.403 56.800 56.287 0.183 0.000 1.026 270 K CB 0.292 32.880 32.500 0.147 0.000 0.809 270 K HN 0.233 nan 8.250 nan 0.000 0.504 271 G N 0.195 109.151 108.800 0.260 0.000 2.627 271 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.680 271 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.680 271 G C -0.231 174.958 174.900 0.481 0.000 1.341 271 G CA -0.985 44.286 45.100 0.286 0.000 0.835 271 G HN 0.142 nan 8.290 nan 0.000 0.643 272 F N 1.916 121.971 119.950 0.175 0.000 2.780 272 F HA 0.245 4.771 4.527 -0.000 0.000 0.299 272 F C 2.350 178.211 175.800 0.101 0.000 1.146 272 F CA 0.739 58.876 58.000 0.228 0.000 1.428 272 F CB 0.155 39.304 39.000 0.248 0.000 1.115 272 F HN 1.373 nan 8.300 nan 0.000 0.583 273 G N 1.126 110.081 108.800 0.257 0.000 2.565 273 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.295 273 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.295 273 G C 0.978 175.933 174.900 0.091 0.000 1.165 273 G CA -0.025 45.149 45.100 0.123 0.000 0.977 273 G HN 0.449 nan 8.290 nan 0.000 0.546 274 G N 0.275 109.087 108.800 0.019 0.000 3.502 274 G HA2 0.519 4.479 3.960 -0.000 0.000 0.267 274 G HA3 0.519 4.479 3.960 -0.000 0.000 0.267 274 G C 0.666 175.541 174.900 -0.042 0.000 1.090 274 G CA 0.581 45.681 45.100 -0.001 0.000 0.795 274 G HN 0.640 nan 8.290 nan 0.000 0.535 275 R N -0.033 120.425 120.500 -0.071 0.000 2.674 275 R HA 0.672 5.012 4.340 -0.000 0.000 0.266 275 R C -0.135 176.251 176.300 0.143 0.000 1.016 275 R CA -0.339 55.630 56.100 -0.218 0.000 1.062 275 R CB 1.385 31.153 30.300 -0.886 0.000 1.142 275 R HN 0.202 nan 8.270 nan 0.000 0.517 276 T N -1.892 112.773 114.554 0.184 0.000 2.901 276 T HA 0.640 4.990 4.350 -0.000 0.000 0.293 276 T C -0.271 174.764 174.700 0.559 0.000 1.084 276 T CA -0.822 61.563 62.100 0.476 0.000 1.008 276 T CB 1.201 70.246 68.868 0.295 0.000 1.170 276 T HN 0.350 nan 8.240 nan 0.000 0.509 277 I N 2.387 123.327 120.570 0.617 0.000 2.439 277 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 277 I C 0.037 176.426 176.117 0.453 0.000 1.023 277 I CA -1.010 60.539 61.300 0.415 0.000 1.100 277 I CB 1.415 39.490 38.000 0.125 0.000 1.238 277 I HN 0.771 nan 8.210 nan 0.000 0.445 278 L N 5.246 126.631 121.223 0.270 0.000 3.717 278 L HA -0.329 4.011 4.340 -0.000 0.000 0.414 278 L C 0.976 177.951 176.870 0.174 0.000 1.228 278 L CA 0.482 55.471 54.840 0.249 0.000 0.918 278 L CB -1.708 40.568 42.059 0.363 0.000 1.865 278 L HN 0.976 nan 8.230 nan 0.000 0.922 279 S N -3.716 112.066 115.700 0.136 0.000 2.929 279 S HA -0.238 4.232 4.470 -0.000 0.000 0.271 279 S C 0.264 174.833 174.600 -0.050 0.000 1.295 279 S CA 1.685 59.881 58.200 -0.007 0.000 1.277 279 S CB -1.030 62.081 63.200 -0.148 0.000 1.557 279 S HN 0.567 nan 8.310 nan 0.000 0.666 280 Y N 0.324 120.793 120.300 0.281 0.000 2.307 280 Y HA 0.548 5.098 4.550 -0.000 0.000 0.324 280 Y C 1.656 177.711 175.900 0.259 0.000 1.238 280 Y CA 0.195 58.434 58.100 0.232 0.000 1.280 280 Y CB 0.627 39.228 38.460 0.235 0.000 1.248 280 Y HN 0.088 nan 8.280 nan 0.000 0.508 281 G N -0.129 108.797 108.800 0.211 0.000 3.088 281 G HA2 0.268 4.228 3.960 -0.000 0.000 0.217 281 G HA3 0.268 4.228 3.960 -0.000 0.000 0.217 281 G C -0.190 174.346 174.900 -0.607 0.000 1.159 281 G CA 0.482 45.589 45.100 0.012 0.000 0.760 281 G HN 0.550 nan 8.290 nan 0.000 0.550 282 S N -1.172 114.097 115.700 -0.720 0.000 2.672 282 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 282 S C -0.725 173.593 174.600 -0.470 0.000 1.171 282 S CA -0.923 56.628 58.200 -1.082 0.000 0.817 282 S CB 1.021 63.949 63.200 -0.453 0.000 1.150 282 S HN 0.006 nan 8.310 nan 0.000 0.478 283 L N 1.067 122.196 121.223 -0.157 0.000 2.499 283 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 283 L C 0.225 176.943 176.870 -0.255 0.000 1.195 283 L CA -0.450 54.437 54.840 0.078 0.000 0.882 283 L CB 0.372 42.590 42.059 0.265 0.000 1.133 283 L HN 0.856 nan 8.230 nan 0.000 0.483 284 C N 4.301 123.186 119.300 -0.691 0.000 2.322 284 C HA 0.401 4.861 4.460 -0.000 0.000 0.324 284 C C 0.554 175.275 174.990 -0.449 0.000 1.284 284 C CA -0.651 57.894 59.018 -0.789 0.000 1.606 284 C CB 0.489 27.368 27.740 -1.435 0.000 2.251 284 C HN 0.914 nan 8.230 nan 0.000 0.502 285 D N 2.999 123.260 120.400 -0.232 0.000 2.593 285 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 285 D C 0.645 176.898 176.300 -0.079 0.000 1.257 285 D CA 0.003 53.955 54.000 -0.081 0.000 0.828 285 D CB -0.144 40.614 40.800 -0.070 0.000 1.049 285 D HN 0.797 nan 8.370 nan 0.000 0.490 286 E N -0.254 119.865 120.200 -0.134 0.000 2.479 286 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 286 E C -0.442 175.911 176.600 -0.410 0.000 1.049 286 E CA 0.064 56.290 56.400 -0.290 0.000 0.870 286 E CB 0.364 29.803 29.700 -0.436 0.000 0.944 286 E HN 0.255 nan 8.360 nan 0.000 0.492 287 F N 1.253 121.182 119.950 -0.035 0.000 2.467 287 F HA 0.165 4.692 4.527 -0.000 0.000 0.336 287 F C 0.911 176.757 175.800 0.076 0.000 1.123 287 F CA -1.019 57.001 58.000 0.033 0.000 0.964 287 F CB 1.444 40.495 39.000 0.086 0.000 1.136 287 F HN -0.255 nan 8.300 nan 0.000 0.447 288 T N 0.256 114.930 114.554 0.201 0.000 2.874 288 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 288 T C -2.100 172.702 174.700 0.170 0.000 0.994 288 T CA -1.910 60.281 62.100 0.152 0.000 1.015 288 T CB 1.660 70.572 68.868 0.073 0.000 1.028 288 T HN 0.235 nan 8.240 nan 0.000 0.523 289 P HA -0.077 nan 4.420 nan 0.000 0.215 289 P C 1.693 179.017 177.300 0.040 0.000 1.157 289 P CA 1.307 64.435 63.100 0.047 0.000 0.868 289 P CB -0.268 31.272 31.700 -0.266 0.000 0.788 290 T N -0.706 113.853 114.554 0.009 0.000 2.720 290 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 290 T C 1.720 176.462 174.700 0.069 0.000 1.037 290 T CA 1.404 63.517 62.100 0.022 0.000 1.144 290 T CB -0.701 68.171 68.868 0.006 0.000 0.864 290 T HN 0.289 nan 8.240 nan 0.000 0.444 291 E N 0.087 120.346 120.200 0.098 0.000 2.077 291 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 291 E C 2.229 178.930 176.600 0.168 0.000 0.989 291 E CA 0.940 57.423 56.400 0.139 0.000 0.800 291 E CB -0.026 29.782 29.700 0.180 0.000 0.746 291 E HN 0.238 nan 8.360 nan 0.000 0.452 292 V N 1.073 121.098 119.914 0.185 0.000 2.548 292 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 292 V C 2.168 178.344 176.094 0.137 0.000 1.055 292 V CA 1.239 63.635 62.300 0.160 0.000 1.065 292 V CB -0.320 31.620 31.823 0.195 0.000 0.681 292 V HN 0.322 nan 8.190 nan 0.000 0.462 293 I N -0.661 119.996 120.570 0.144 0.000 2.335 293 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 293 I C 1.558 177.797 176.117 0.202 0.000 1.129 293 I CA 1.171 62.587 61.300 0.193 0.000 1.402 293 I CB -0.183 37.882 38.000 0.108 0.000 1.069 293 I HN 0.299 nan 8.210 nan 0.000 0.424 294 R N -0.006 120.568 120.500 0.124 0.000 2.549 294 R HA 0.359 4.699 4.340 -0.000 0.000 0.259 294 R C 0.695 177.030 176.300 0.058 0.000 1.095 294 R CA -0.456 55.700 56.100 0.094 0.000 1.148 294 R CB 0.493 30.842 30.300 0.081 0.000 1.181 294 R HN -0.077 nan 8.270 nan 0.000 0.571 295 Q N -1.136 118.682 119.800 0.030 0.000 2.411 295 Q HA -0.209 4.131 4.340 -0.000 0.000 0.149 295 Q C 0.529 176.481 176.000 -0.081 0.000 0.722 295 Q CA 1.922 57.728 55.803 0.006 0.000 1.279 295 Q CB -0.481 28.284 28.738 0.045 0.000 1.189 295 Q HN 0.632 nan 8.270 nan 0.000 1.014 296 M N -2.740 116.767 119.600 -0.154 0.000 2.279 296 M HA 0.280 4.759 4.480 -0.000 0.000 0.278 296 M C 0.536 176.386 176.300 -0.750 0.000 1.142 296 M CA 0.913 55.935 55.300 -0.464 0.000 1.119 296 M CB 0.253 32.517 32.600 -0.559 0.000 1.741 296 M HN 0.281 nan 8.290 nan 0.000 0.601 297 Y N -0.020 120.289 120.300 0.015 0.000 2.459 297 Y HA 0.467 5.017 4.550 -0.000 0.000 0.271 297 Y C 1.353 177.260 175.900 0.011 0.000 1.063 297 Y CA -0.161 57.944 58.100 0.008 0.000 1.216 297 Y CB 0.074 38.533 38.460 -0.000 0.000 1.335 297 Y HN 0.313 nan 8.280 nan 0.000 0.550 298 G N 1.735 110.612 108.800 0.129 0.000 2.357 298 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.282 298 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.282 298 G C 0.283 175.234 174.900 0.084 0.000 0.910 298 G CA 1.034 46.187 45.100 0.088 0.000 1.267 298 G HN 0.300 nan 8.290 nan 0.000 0.476 299 V N 0.730 120.697 119.914 0.087 0.000 3.477 299 V HA 0.149 4.269 4.120 -0.000 0.000 0.297 299 V C 1.235 177.352 176.094 0.038 0.000 1.433 299 V CA 0.147 62.480 62.300 0.055 0.000 1.052 299 V CB -0.751 31.098 31.823 0.043 0.000 0.895 299 V HN 0.800 nan 8.190 nan 0.000 0.438 300 N N 0.000 118.727 118.700 0.045 0.000 1.763 300 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 300 N CA 0.000 53.071 53.050 0.034 0.000 0.885 300 N CB 0.000 38.505 38.487 0.030 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667