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 1tre_1_B DATA FIRST_RESID 3 DATA SEQUENCE MRHPLVMGNW KLNGSRHMVH ELVSNLRKEL AGVAGCAVAI APPEMYIDMA DATA SEQUENCE KREAEGSHIM LGAQNVNLNL SGAFTGETSA AMLKDIGAQY IIIGHSERRT DATA SEQUENCE YHKESDELIA KKFAVLKEQG LTPVLCIGET EAENEAGKTE EVCARQIDAV DATA SEQUENCE LKTQGAAAFE GAVIAYEPVW AIGTGKSATP AQAQAVHKFI RDHIAKVDAN DATA SEQUENCE IAEQVIIQYG GSVNASNAAE LFAQPDIDGA LVGGASLKAD AFAVIVKAAE DATA SEQUENCE AAK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.332 176.300 0.053 0.000 1.140 3 M CA 0.000 55.323 55.300 0.038 0.000 0.988 3 M CB 0.000 32.619 32.600 0.032 0.000 1.302 4 R N 1.851 122.384 120.500 0.054 0.000 2.295 4 R HA 0.444 4.784 4.340 0.001 0.000 0.324 4 R C -0.746 175.602 176.300 0.080 0.000 0.968 4 R CA -0.646 55.497 56.100 0.072 0.000 0.837 4 R CB 0.798 31.136 30.300 0.064 0.000 1.133 4 R HN 0.251 nan 8.270 nan 0.000 0.450 5 H N 4.903 123.977 119.070 0.007 0.000 2.764 5 H HA 0.160 4.717 4.556 0.001 0.000 0.341 5 H C -2.084 173.229 175.328 -0.025 0.000 1.072 5 H CA -1.492 54.548 56.048 -0.012 0.000 1.444 5 H CB 1.202 30.960 29.762 -0.008 0.000 1.458 5 H HN 0.352 nan 8.280 nan 0.000 0.572 6 P HA 0.098 nan 4.420 nan 0.000 0.274 6 P C -1.032 176.152 177.300 -0.194 0.000 1.237 6 P CA -0.587 62.331 63.100 -0.303 0.000 0.793 6 P CB 0.967 32.400 31.700 -0.445 0.000 0.977 7 L N 2.442 123.582 121.223 -0.138 0.000 2.436 7 L HA 0.514 4.855 4.340 0.001 0.000 0.268 7 L C -1.401 175.399 176.870 -0.118 0.000 0.974 7 L CA -0.679 54.099 54.840 -0.104 0.000 0.826 7 L CB 2.060 44.061 42.059 -0.096 0.000 1.291 7 L HN 0.077 nan 8.230 nan 0.000 0.406 8 V N 5.876 125.726 119.914 -0.108 0.000 2.483 8 V HA 0.557 4.678 4.120 0.001 0.000 0.297 8 V C -0.269 175.856 176.094 0.053 0.000 1.027 8 V CA -0.412 61.854 62.300 -0.058 0.000 0.855 8 V CB 1.703 33.425 31.823 -0.169 0.000 0.995 8 V HN 0.874 nan 8.190 nan 0.000 0.424 9 M N 3.593 123.266 119.600 0.122 0.000 2.311 9 M HA 0.756 5.237 4.480 0.001 0.000 0.325 9 M C 0.098 176.593 176.300 0.325 0.000 1.061 9 M CA -0.397 55.008 55.300 0.174 0.000 0.957 9 M CB 1.841 34.459 32.600 0.030 0.000 1.646 9 M HN 0.784 nan 8.290 nan 0.000 0.434 10 G N 2.955 111.969 108.800 0.358 0.000 2.384 10 G HA2 0.249 4.210 3.960 0.001 0.000 0.316 10 G HA3 0.249 4.210 3.960 0.001 0.000 0.316 10 G C -1.052 173.982 174.900 0.223 0.000 1.160 10 G CA -0.473 44.782 45.100 0.258 0.000 0.936 10 G HN 0.702 nan 8.290 nan 0.000 0.455 11 N N 2.338 121.168 118.700 0.217 0.000 2.415 11 N HA 0.104 4.845 4.740 0.001 0.000 0.246 11 N C 0.531 176.214 175.510 0.289 0.000 1.078 11 N CA -1.008 52.155 53.050 0.188 0.000 0.942 11 N CB 0.584 39.133 38.487 0.104 0.000 1.140 11 N HN 0.517 nan 8.380 nan 0.000 0.501 12 W N 4.033 125.290 121.300 -0.071 0.000 2.595 12 W HA 0.066 4.726 4.660 0.001 0.000 0.257 12 W C 1.145 177.633 176.519 -0.052 0.000 1.267 12 W CA -0.211 57.091 57.345 -0.072 0.000 1.300 12 W CB -0.577 28.842 29.460 -0.067 0.000 1.120 12 W HN 0.562 nan 8.180 nan 0.000 0.618 13 K N -0.983 119.518 120.400 0.168 0.000 2.020 13 K HA -0.314 4.007 4.320 0.001 0.000 0.142 13 K C 0.032 176.695 176.600 0.106 0.000 1.458 13 K CA 1.461 57.790 56.287 0.070 0.000 0.544 13 K CB -1.750 30.757 32.500 0.012 0.000 0.566 13 K HN -0.082 nan 8.250 nan 0.000 0.927 14 L N 2.935 124.200 121.223 0.069 0.000 2.480 14 L HA 0.226 4.567 4.340 0.001 0.000 0.243 14 L C -1.063 175.856 176.870 0.081 0.000 1.315 14 L CA 0.471 55.357 54.840 0.076 0.000 1.231 14 L CB -0.836 41.249 42.059 0.043 0.000 1.444 14 L HN 0.323 nan 8.230 nan 0.000 0.409 15 N N 2.178 120.950 118.700 0.121 0.000 2.397 15 N HA 0.797 5.538 4.740 0.001 0.000 0.291 15 N C -0.578 175.007 175.510 0.125 0.000 1.065 15 N CA -0.243 52.853 53.050 0.075 0.000 0.884 15 N CB 2.334 40.819 38.487 -0.003 0.000 1.551 15 N HN 0.392 nan 8.380 nan 0.000 0.487 16 G N -0.027 108.809 108.800 0.060 0.000 2.328 16 G HA2 0.438 4.399 3.960 0.001 0.000 0.299 16 G HA3 0.438 4.399 3.960 0.001 0.000 0.299 16 G C -1.477 173.295 174.900 -0.214 0.000 1.435 16 G CA -0.267 44.785 45.100 -0.079 0.000 0.865 16 G HN 0.718 nan 8.290 nan 0.000 0.601 17 S N -1.333 114.064 115.700 -0.505 0.000 2.703 17 S HA 0.579 5.050 4.470 0.001 0.000 0.273 17 S C 0.859 175.170 174.600 -0.482 0.000 1.178 17 S CA -0.231 57.748 58.200 -0.368 0.000 0.838 17 S CB 1.262 64.431 63.200 -0.053 0.000 1.178 17 S HN 0.851 nan 8.310 nan 0.000 0.494 18 R N -0.148 120.283 120.500 -0.115 0.000 2.062 18 R HA 0.036 4.376 4.340 0.001 0.000 0.226 18 R C 2.199 178.494 176.300 -0.008 0.000 1.125 18 R CA 1.509 57.596 56.100 -0.022 0.000 0.966 18 R CB -1.105 29.253 30.300 0.098 0.000 0.861 18 R HN 0.837 nan 8.270 nan 0.000 0.433 19 H N 1.346 120.396 119.070 -0.033 0.000 2.289 19 H HA -0.176 4.381 4.556 0.001 0.000 0.294 19 H C 2.121 177.447 175.328 -0.002 0.000 1.095 19 H CA 2.413 58.450 56.048 -0.017 0.000 1.256 19 H CB -0.096 29.648 29.762 -0.031 0.000 1.359 19 H HN 0.048 nan 8.280 nan 0.000 0.487 20 M N -0.420 119.142 119.600 -0.063 0.000 2.132 20 M HA -0.151 4.330 4.480 0.001 0.000 0.263 20 M C 2.117 178.345 176.300 -0.120 0.000 1.065 20 M CA 1.418 56.647 55.300 -0.118 0.000 1.122 20 M CB -0.064 32.470 32.600 -0.109 0.000 1.365 20 M HN 0.313 nan 8.290 nan 0.000 0.411 21 V N -0.011 119.853 119.914 -0.083 0.000 2.324 21 V HA -0.348 3.773 4.120 0.001 0.000 0.250 21 V C 2.244 178.364 176.094 0.044 0.000 1.060 21 V CA 2.530 64.854 62.300 0.041 0.000 1.042 21 V CB -1.239 30.587 31.823 0.005 0.000 0.650 21 V HN 0.598 nan 8.190 nan 0.000 0.450 22 H N -0.042 118.967 119.070 -0.101 0.000 2.299 22 H HA -0.116 4.441 4.556 0.001 0.000 0.302 22 H C 2.397 177.647 175.328 -0.131 0.000 1.078 22 H CA 1.835 57.819 56.048 -0.107 0.000 1.323 22 H CB 0.090 29.768 29.762 -0.139 0.000 1.381 22 H HN 0.308 nan 8.280 nan 0.000 0.498 23 E N 0.154 120.286 120.200 -0.113 0.000 2.085 23 E HA -0.164 4.187 4.350 0.001 0.000 0.194 23 E C 2.313 178.833 176.600 -0.133 0.000 0.994 23 E CA 1.138 57.454 56.400 -0.140 0.000 0.801 23 E CB -0.425 29.160 29.700 -0.191 0.000 0.743 23 E HN 0.428 nan 8.360 nan 0.000 0.453 24 L N 0.179 121.323 121.223 -0.130 0.000 2.102 24 L HA -0.059 4.282 4.340 0.001 0.000 0.202 24 L C 2.304 179.147 176.870 -0.046 0.000 1.076 24 L CA 1.003 55.772 54.840 -0.118 0.000 0.761 24 L CB -0.446 41.465 42.059 -0.246 0.000 0.921 24 L HN -0.129 nan 8.230 nan 0.000 0.444 25 V N -0.329 119.584 119.914 -0.002 0.000 2.324 25 V HA -0.301 3.819 4.120 0.001 0.000 0.250 25 V C 2.627 178.673 176.094 -0.080 0.000 1.060 25 V CA 1.962 64.261 62.300 -0.003 0.000 1.042 25 V CB -1.069 30.754 31.823 -0.001 0.000 0.650 25 V HN 0.524 nan 8.190 nan 0.000 0.450 26 S N 0.569 116.159 115.700 -0.184 0.000 2.353 26 S HA -0.222 4.249 4.470 0.001 0.000 0.222 26 S C 1.891 176.441 174.600 -0.084 0.000 1.035 26 S CA 1.768 59.861 58.200 -0.179 0.000 1.025 26 S CB -0.534 62.500 63.200 -0.276 0.000 0.902 26 S HN 0.643 nan 8.310 nan 0.000 0.440 27 N N 1.499 120.159 118.700 -0.068 0.000 2.149 27 N HA -0.009 4.732 4.740 0.001 0.000 0.188 27 N C 1.666 177.180 175.510 0.006 0.000 1.019 27 N CA 0.816 53.849 53.050 -0.028 0.000 0.857 27 N CB -0.558 37.909 38.487 -0.033 0.000 0.997 27 N HN 0.334 nan 8.380 nan 0.000 0.426 28 L N 0.641 121.877 121.223 0.021 0.000 2.093 28 L HA -0.073 4.268 4.340 0.001 0.000 0.208 28 L C 2.560 179.469 176.870 0.065 0.000 1.085 28 L CA 0.876 55.764 54.840 0.081 0.000 0.755 28 L CB -0.177 41.952 42.059 0.117 0.000 0.904 28 L HN 0.098 nan 8.230 nan 0.000 0.435 29 R N 0.531 121.044 120.500 0.023 0.000 2.094 29 R HA -0.249 4.092 4.340 0.001 0.000 0.239 29 R C 2.372 178.675 176.300 0.004 0.000 1.137 29 R CA 2.312 58.413 56.100 0.000 0.000 0.943 29 R CB -0.259 30.022 30.300 -0.033 0.000 0.850 29 R HN 0.399 nan 8.270 nan 0.000 0.433 30 K N 0.389 120.790 120.400 0.000 0.000 2.002 30 K HA -0.128 4.193 4.320 0.001 0.000 0.209 30 K C 1.730 178.342 176.600 0.020 0.000 1.048 30 K CA 1.587 57.877 56.287 0.005 0.000 0.930 30 K CB -0.186 32.313 32.500 -0.001 0.000 0.714 30 K HN 0.015 nan 8.250 nan 0.000 0.438 31 E N 1.066 121.286 120.200 0.032 0.000 2.153 31 E HA -0.117 4.234 4.350 0.001 0.000 0.194 31 E C 2.026 178.654 176.600 0.047 0.000 0.988 31 E CA 1.040 57.465 56.400 0.042 0.000 0.811 31 E CB -0.126 29.611 29.700 0.063 0.000 0.746 31 E HN 0.455 nan 8.360 nan 0.000 0.466 32 L N 0.657 121.914 121.223 0.057 0.000 2.591 32 L HA 0.142 4.483 4.340 0.001 0.000 0.228 32 L C 1.001 177.904 176.870 0.054 0.000 1.133 32 L CA -0.359 54.520 54.840 0.065 0.000 0.880 32 L CB -0.136 41.980 42.059 0.094 0.000 1.033 32 L HN -0.131 nan 8.230 nan 0.000 0.450 33 A N -0.001 122.842 122.820 0.038 0.000 2.440 33 A HA 0.476 4.797 4.320 0.001 0.000 0.251 33 A C 1.298 178.906 177.584 0.041 0.000 1.089 33 A CA 0.672 52.731 52.037 0.037 0.000 0.779 33 A CB 0.196 19.208 19.000 0.020 0.000 1.022 33 A HN 0.477 nan 8.150 nan 0.000 0.492 34 G N 1.030 109.863 108.800 0.054 0.000 2.284 34 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 34 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 34 G C 0.371 175.302 174.900 0.051 0.000 1.009 34 G CA -0.054 45.075 45.100 0.048 0.000 0.625 34 G HN 1.450 nan 8.290 nan 0.000 0.501 35 V N 0.860 120.808 119.914 0.057 0.000 3.178 35 V HA 0.467 4.588 4.120 0.001 0.000 0.306 35 V C 1.392 177.523 176.094 0.062 0.000 1.107 35 V CA 1.563 63.892 62.300 0.048 0.000 1.195 35 V CB 1.324 33.171 31.823 0.040 0.000 0.993 35 V HN 1.613 nan 8.190 nan 0.000 0.493 36 A N 1.928 124.775 122.820 0.044 0.000 2.249 36 A HA 0.363 4.684 4.320 0.001 0.000 0.157 36 A C 1.690 179.328 177.584 0.090 0.000 1.879 36 A CA 0.622 52.684 52.037 0.041 0.000 1.424 36 A CB -0.539 18.474 19.000 0.023 0.000 1.616 36 A HN 0.990 nan 8.150 nan 0.000 0.377 37 G N -0.909 107.932 108.800 0.068 0.000 2.813 37 G HA2 0.277 4.238 3.960 0.001 0.000 0.209 37 G HA3 0.277 4.238 3.960 0.001 0.000 0.209 37 G C 0.392 175.245 174.900 -0.079 0.000 1.150 37 G CA 1.070 46.211 45.100 0.068 0.000 0.785 37 G HN 0.685 nan 8.290 nan 0.000 0.535 38 C N 0.612 119.902 119.300 -0.016 0.000 2.498 38 C HA 0.808 5.269 4.460 0.001 0.000 0.316 38 C C 0.256 175.328 174.990 0.137 0.000 1.209 38 C CA -0.730 58.215 59.018 -0.122 0.000 1.518 38 C CB 0.708 28.334 27.740 -0.190 0.000 2.147 38 C HN 0.461 nan 8.230 nan 0.000 0.483 39 A N 4.520 127.438 122.820 0.164 0.000 2.301 39 A HA 0.721 5.042 4.320 0.001 0.000 0.298 39 A C -0.831 176.770 177.584 0.029 0.000 1.185 39 A CA -0.253 51.881 52.037 0.161 0.000 0.830 39 A CB 0.657 19.791 19.000 0.224 0.000 1.112 39 A HN 0.911 nan 8.150 nan 0.000 0.508 40 V N 1.906 121.855 119.914 0.059 0.000 2.483 40 V HA 0.710 4.831 4.120 0.001 0.000 0.297 40 V C 0.237 176.387 176.094 0.093 0.000 1.027 40 V CA -0.021 62.326 62.300 0.078 0.000 0.855 40 V CB 1.285 33.185 31.823 0.128 0.000 0.995 40 V HN 1.291 nan 8.190 nan 0.000 0.424 41 A N 5.865 128.726 122.820 0.069 0.000 2.469 41 A HA 1.021 5.342 4.320 0.001 0.000 0.299 41 A C -0.896 176.739 177.584 0.085 0.000 1.098 41 A CA -0.673 51.394 52.037 0.051 0.000 0.737 41 A CB 1.832 20.782 19.000 -0.083 0.000 1.312 41 A HN 1.066 nan 8.150 nan 0.000 0.414 42 I N -2.292 118.273 120.570 -0.007 0.000 2.730 42 I HA 0.884 5.054 4.170 0.001 0.000 0.298 42 I C -0.288 175.642 176.117 -0.311 0.000 1.089 42 I CA -1.057 60.142 61.300 -0.169 0.000 1.041 42 I CB 2.556 40.392 38.000 -0.274 0.000 1.235 42 I HN 0.743 nan 8.210 nan 0.000 0.423 43 A N 5.267 127.799 122.820 -0.481 0.000 2.815 43 A HA 0.791 5.112 4.320 0.001 0.000 0.318 43 A C -2.900 174.375 177.584 -0.515 0.000 1.186 43 A CA -1.350 50.470 52.037 -0.363 0.000 0.754 43 A CB 0.175 19.095 19.000 -0.134 0.000 1.151 43 A HN 0.553 nan 8.150 nan 0.000 0.452 44 P HA 0.482 nan 4.420 nan 0.000 0.284 44 P C -2.845 174.412 177.300 -0.071 0.000 1.292 44 P CA -1.777 61.060 63.100 -0.438 0.000 0.800 44 P CB -0.131 31.255 31.700 -0.523 0.000 1.188 45 P HA 0.013 nan 4.420 nan 0.000 0.269 45 P C 0.998 178.307 177.300 0.015 0.000 1.209 45 P CA 0.303 63.467 63.100 0.107 0.000 0.776 45 P CB 0.451 32.285 31.700 0.222 0.000 0.876 46 E N 2.688 122.859 120.200 -0.048 0.000 2.070 46 E HA -0.230 4.120 4.350 0.001 0.000 0.197 46 E C 1.748 178.275 176.600 -0.122 0.000 1.004 46 E CA 1.731 58.084 56.400 -0.078 0.000 0.805 46 E CB -0.234 29.423 29.700 -0.072 0.000 0.744 46 E HN 0.384 nan 8.360 nan 0.000 0.451 47 M N -0.579 118.885 119.600 -0.226 0.000 2.195 47 M HA -0.203 4.277 4.480 0.001 0.000 0.260 47 M C 0.984 177.062 176.300 -0.370 0.000 1.066 47 M CA 1.687 56.761 55.300 -0.378 0.000 1.089 47 M CB -1.010 31.196 32.600 -0.657 0.000 1.377 47 M HN 0.096 nan 8.290 nan 0.000 0.411 48 Y N 0.574 120.862 120.300 -0.019 0.000 2.468 48 Y HA 0.342 4.893 4.550 0.001 0.000 0.268 48 Y C 2.043 177.902 175.900 -0.068 0.000 1.177 48 Y CA -0.358 57.729 58.100 -0.020 0.000 1.265 48 Y CB -0.736 37.736 38.460 0.020 0.000 1.103 48 Y HN 0.182 nan 8.280 nan 0.000 0.522 49 I N -0.166 120.410 120.570 0.011 0.000 2.252 49 I HA -0.267 3.904 4.170 0.001 0.000 0.245 49 I C 2.277 178.383 176.117 -0.019 0.000 1.102 49 I CA 1.691 62.968 61.300 -0.039 0.000 1.385 49 I CB -0.108 37.855 38.000 -0.062 0.000 1.064 49 I HN 0.166 nan 8.210 nan 0.000 0.414 50 D N 1.334 121.731 120.400 -0.006 0.000 2.092 50 D HA -0.284 4.357 4.640 0.001 0.000 0.193 50 D C 2.283 178.597 176.300 0.022 0.000 0.994 50 D CA 1.895 55.895 54.000 0.001 0.000 0.828 50 D CB -0.173 40.624 40.800 -0.004 0.000 0.963 50 D HN 0.305 nan 8.370 nan 0.000 0.450 51 M N -0.412 119.222 119.600 0.057 0.000 2.213 51 M HA -0.074 4.407 4.480 0.001 0.000 0.263 51 M C 1.981 178.319 176.300 0.063 0.000 1.062 51 M CA 1.900 57.249 55.300 0.081 0.000 1.105 51 M CB -0.031 32.653 32.600 0.140 0.000 1.385 51 M HN 0.043 nan 8.290 nan 0.000 0.417 52 A N 0.918 123.765 122.820 0.045 0.000 1.898 52 A HA -0.127 4.194 4.320 0.001 0.000 0.216 52 A C 2.200 179.775 177.584 -0.016 0.000 1.181 52 A CA 1.692 53.728 52.037 -0.002 0.000 0.620 52 A CB -0.649 18.299 19.000 -0.088 0.000 0.819 52 A HN 0.591 nan 8.150 nan 0.000 0.442 53 K N -0.465 119.925 120.400 -0.017 0.000 2.032 53 K HA -0.179 4.141 4.320 0.001 0.000 0.209 53 K C 2.350 178.949 176.600 -0.001 0.000 1.048 53 K CA 1.709 57.988 56.287 -0.013 0.000 0.927 53 K CB -0.216 32.277 32.500 -0.012 0.000 0.712 53 K HN 0.435 nan 8.250 nan 0.000 0.441 54 R N 0.666 121.172 120.500 0.010 0.000 2.080 54 R HA -0.130 4.211 4.340 0.001 0.000 0.236 54 R C 2.238 178.545 176.300 0.012 0.000 1.137 54 R CA 1.432 57.541 56.100 0.016 0.000 0.943 54 R CB -0.203 30.114 30.300 0.029 0.000 0.846 54 R HN 0.224 nan 8.270 nan 0.000 0.431 55 E N 0.489 120.699 120.200 0.016 0.000 2.097 55 E HA -0.211 4.140 4.350 0.001 0.000 0.196 55 E C 1.816 178.398 176.600 -0.029 0.000 1.000 55 E CA 1.585 57.981 56.400 -0.008 0.000 0.804 55 E CB -0.197 29.497 29.700 -0.010 0.000 0.740 55 E HN 0.386 nan 8.360 nan 0.000 0.454 56 A N 1.298 124.107 122.820 -0.018 0.000 2.206 56 A HA -0.058 4.263 4.320 0.001 0.000 0.211 56 A C 0.982 178.551 177.584 -0.026 0.000 1.158 56 A CA 0.027 52.051 52.037 -0.021 0.000 0.761 56 A CB -0.085 18.910 19.000 -0.008 0.000 0.801 56 A HN -0.033 nan 8.150 nan 0.000 0.473 57 E N 0.144 120.332 120.200 -0.019 0.000 2.417 57 E HA 0.352 4.703 4.350 0.001 0.000 0.261 57 E C 1.052 177.633 176.600 -0.033 0.000 1.000 57 E CA 0.821 57.210 56.400 -0.018 0.000 0.919 57 E CB -0.155 29.540 29.700 -0.007 0.000 0.955 57 E HN 0.774 nan 8.360 nan 0.000 0.455 58 G N 2.830 111.604 108.800 -0.043 0.000 2.148 58 G HA2 -0.201 3.760 3.960 0.001 0.000 0.203 58 G HA3 -0.201 3.760 3.960 0.001 0.000 0.203 58 G C 0.195 175.012 174.900 -0.139 0.000 0.993 58 G CA 0.361 45.421 45.100 -0.067 0.000 0.661 58 G HN 0.996 nan 8.290 nan 0.000 0.518 59 S N -1.755 113.846 115.700 -0.165 0.000 2.810 59 S HA 0.752 5.223 4.470 0.001 0.000 0.315 59 S C 0.432 174.824 174.600 -0.345 0.000 1.138 59 S CA -0.408 57.618 58.200 -0.290 0.000 0.889 59 S CB 1.338 64.456 63.200 -0.136 0.000 1.236 59 S HN 0.177 nan 8.310 nan 0.000 0.548 60 H N 0.250 119.341 119.070 0.035 0.000 2.594 60 H HA 0.328 4.885 4.556 0.001 0.000 0.279 60 H C 0.345 175.705 175.328 0.055 0.000 1.042 60 H CA -0.341 55.731 56.048 0.040 0.000 1.177 60 H CB -0.366 29.420 29.762 0.040 0.000 1.524 60 H HN 0.623 nan 8.280 nan 0.000 0.537 61 I N 0.443 121.079 120.570 0.111 0.000 2.587 61 I HA 0.125 4.296 4.170 0.001 0.000 0.284 61 I C 0.043 176.219 176.117 0.098 0.000 1.134 61 I CA -0.068 61.299 61.300 0.112 0.000 1.410 61 I CB 0.321 38.380 38.000 0.100 0.000 1.392 61 I HN -0.123 nan 8.210 nan 0.000 0.545 62 M N 6.605 126.275 119.600 0.117 0.000 2.368 62 M HA 0.460 4.941 4.480 0.001 0.000 0.311 62 M C -0.513 175.839 176.300 0.086 0.000 1.168 62 M CA -0.608 54.766 55.300 0.124 0.000 1.044 62 M CB 0.994 33.724 32.600 0.215 0.000 1.506 62 M HN 0.473 nan 8.290 nan 0.000 0.475 63 L N 0.486 121.753 121.223 0.073 0.000 2.331 63 L HA 0.846 5.187 4.340 0.001 0.000 0.275 63 L C 0.180 177.084 176.870 0.056 0.000 1.022 63 L CA 0.071 54.918 54.840 0.011 0.000 0.812 63 L CB 1.337 43.375 42.059 -0.035 0.000 1.257 63 L HN 0.885 nan 8.230 nan 0.000 0.435 64 G N 0.974 109.772 108.800 -0.003 0.000 2.788 64 G HA2 0.825 4.786 3.960 0.001 0.000 0.293 64 G HA3 0.825 4.786 3.960 0.001 0.000 0.293 64 G C -1.909 172.965 174.900 -0.042 0.000 1.392 64 G CA -0.074 45.045 45.100 0.031 0.000 0.810 64 G HN 0.814 nan 8.290 nan 0.000 0.508 65 A N -1.247 121.560 122.820 -0.020 0.000 2.572 65 A HA 0.680 5.000 4.320 0.001 0.000 0.295 65 A C 0.058 177.630 177.584 -0.020 0.000 1.072 65 A CA -0.430 51.583 52.037 -0.041 0.000 0.691 65 A CB 1.625 20.601 19.000 -0.041 0.000 1.291 65 A HN 0.530 nan 8.150 nan 0.000 0.404 66 Q N -0.091 119.690 119.800 -0.031 0.000 2.424 66 Q HA 0.144 4.485 4.340 0.001 0.000 0.204 66 Q C 0.071 176.064 176.000 -0.012 0.000 0.933 66 Q CA 0.713 56.502 55.803 -0.024 0.000 0.929 66 Q CB 0.278 28.990 28.738 -0.043 0.000 1.037 66 Q HN 0.676 nan 8.270 nan 0.000 0.511 67 N N -1.600 117.089 118.700 -0.019 0.000 3.501 67 N HA 0.285 5.025 4.740 0.001 0.000 0.235 67 N C -1.991 173.502 175.510 -0.028 0.000 1.442 67 N CA -0.467 52.573 53.050 -0.016 0.000 0.872 67 N CB 1.357 39.826 38.487 -0.029 0.000 1.414 67 N HN -0.127 nan 8.380 nan 0.000 0.485 68 V N -1.103 118.793 119.914 -0.029 0.000 3.206 68 V HA 0.729 4.850 4.120 0.001 0.000 0.305 68 V C -0.484 175.586 176.094 -0.041 0.000 1.257 68 V CA -1.012 61.264 62.300 -0.039 0.000 1.057 68 V CB 1.759 33.555 31.823 -0.046 0.000 1.075 68 V HN 0.700 nan 8.190 nan 0.000 0.443 69 N N -0.329 118.338 118.700 -0.054 0.000 2.776 69 N HA 0.624 5.365 4.740 0.001 0.000 0.319 69 N C 0.430 175.885 175.510 -0.092 0.000 1.316 69 N CA -0.610 52.398 53.050 -0.069 0.000 0.890 69 N CB 1.782 40.222 38.487 -0.078 0.000 1.165 69 N HN 0.650 nan 8.380 nan 0.000 0.596 70 L N -0.005 121.136 121.223 -0.135 0.000 2.463 70 L HA 0.176 4.517 4.340 0.001 0.000 0.219 70 L C -0.089 176.670 176.870 -0.185 0.000 1.088 70 L CA 0.293 55.050 54.840 -0.139 0.000 0.849 70 L CB -0.232 41.751 42.059 -0.127 0.000 1.012 70 L HN 0.314 nan 8.230 nan 0.000 0.468 71 N N -0.009 118.517 118.700 -0.290 0.000 2.524 71 N HA 0.228 4.969 4.740 0.001 0.000 0.283 71 N C 0.585 176.019 175.510 -0.126 0.000 1.142 71 N CA -0.294 52.572 53.050 -0.308 0.000 0.984 71 N CB 1.478 39.511 38.487 -0.757 0.000 1.155 71 N HN -0.007 nan 8.380 nan 0.000 0.467 72 L N -0.159 121.032 121.223 -0.053 0.000 2.298 72 L HA 0.193 4.534 4.340 0.001 0.000 0.209 72 L C 0.258 177.150 176.870 0.036 0.000 1.084 72 L CA 0.521 55.354 54.840 -0.013 0.000 0.816 72 L CB -0.124 41.927 42.059 -0.012 0.000 0.967 72 L HN 0.736 nan 8.230 nan 0.000 0.460 73 S N -2.091 113.668 115.700 0.098 0.000 2.661 73 S HA 0.787 5.258 4.470 0.001 0.000 0.268 73 S C -0.374 174.404 174.600 0.298 0.000 1.162 73 S CA -0.221 58.067 58.200 0.146 0.000 0.817 73 S CB 2.032 65.281 63.200 0.081 0.000 1.141 73 S HN 0.322 nan 8.310 nan 0.000 0.477 74 G N -0.134 108.780 108.800 0.189 0.000 2.343 74 G HA2 0.493 4.454 3.960 0.001 0.000 0.562 74 G HA3 0.493 4.454 3.960 0.001 0.000 0.562 74 G C -0.242 174.494 174.900 -0.274 0.000 1.269 74 G CA -0.192 44.930 45.100 0.036 0.000 1.011 74 G HN 1.958 nan 8.290 nan 0.000 0.498 75 A N -0.114 122.243 122.820 -0.772 0.000 2.981 75 A HA 0.651 4.972 4.320 0.001 0.000 0.280 75 A C -0.449 176.428 177.584 -1.178 0.000 1.743 75 A CA 0.218 51.794 52.037 -0.769 0.000 1.430 75 A CB -1.191 17.505 19.000 -0.507 0.000 1.085 75 A HN 1.259 nan 8.150 nan 0.000 0.597 76 F N 0.564 120.511 119.950 -0.005 0.000 2.794 76 F HA 0.187 4.715 4.527 0.001 0.000 0.353 76 F C 0.601 176.397 175.800 -0.007 0.000 1.371 76 F CA -0.702 57.295 58.000 -0.004 0.000 1.173 76 F CB 0.293 39.291 39.000 -0.005 0.000 1.693 76 F HN 0.184 nan 8.300 nan 0.000 0.606 77 T N 0.989 115.596 114.554 0.088 0.000 2.891 77 T HA 0.298 4.648 4.350 0.001 0.000 0.296 77 T C 1.308 176.051 174.700 0.071 0.000 1.025 77 T CA 1.541 63.674 62.100 0.055 0.000 1.149 77 T CB 0.503 69.383 68.868 0.021 0.000 1.007 77 T HN 1.023 nan 8.240 nan 0.000 0.528 78 G N 2.833 111.662 108.800 0.048 0.000 2.196 78 G HA2 -0.256 3.705 3.960 0.001 0.000 0.268 78 G HA3 -0.256 3.705 3.960 0.001 0.000 0.268 78 G C 0.086 175.009 174.900 0.039 0.000 0.975 78 G CA 0.427 45.548 45.100 0.034 0.000 0.648 78 G HN 0.748 nan 8.290 nan 0.000 0.538 79 E N 0.075 120.317 120.200 0.071 0.000 2.369 79 E HA 0.459 4.810 4.350 0.001 0.000 0.255 79 E C -0.135 176.472 176.600 0.012 0.000 1.172 79 E CA 0.041 56.462 56.400 0.036 0.000 0.932 79 E CB 0.523 30.241 29.700 0.031 0.000 1.040 79 E HN 0.100 nan 8.360 nan 0.000 0.454 80 T N 1.154 115.699 114.554 -0.016 0.000 2.743 80 T HA 0.180 4.530 4.350 0.001 0.000 0.292 80 T C -0.281 174.399 174.700 -0.033 0.000 0.972 80 T CA -0.347 61.737 62.100 -0.026 0.000 0.967 80 T CB 0.935 69.781 68.868 -0.037 0.000 0.926 80 T HN 0.287 nan 8.240 nan 0.000 0.459 81 S N 2.361 118.045 115.700 -0.025 0.000 2.457 81 S HA 0.526 4.997 4.470 0.001 0.000 0.289 81 S C 1.456 176.033 174.600 -0.039 0.000 1.163 81 S CA -0.579 57.603 58.200 -0.030 0.000 1.078 81 S CB 0.790 63.984 63.200 -0.010 0.000 0.987 81 S HN 0.761 nan 8.310 nan 0.000 0.482 82 A N 4.897 127.687 122.820 -0.049 0.000 2.019 82 A HA 0.159 4.479 4.320 0.001 0.000 0.219 82 A C 2.277 179.830 177.584 -0.053 0.000 1.164 82 A CA 1.639 53.641 52.037 -0.058 0.000 0.644 82 A CB -1.153 17.805 19.000 -0.071 0.000 0.805 82 A HN 1.230 nan 8.150 nan 0.000 0.449 83 A N -0.409 122.386 122.820 -0.042 0.000 1.930 83 A HA -0.083 4.238 4.320 0.001 0.000 0.217 83 A C 2.184 179.749 177.584 -0.033 0.000 1.175 83 A CA 1.715 53.731 52.037 -0.035 0.000 0.627 83 A CB -0.484 18.502 19.000 -0.024 0.000 0.815 83 A HN 0.540 nan 8.150 nan 0.000 0.443 84 M N -0.669 118.913 119.600 -0.029 0.000 2.349 84 M HA 0.047 4.528 4.480 0.001 0.000 0.266 84 M C 1.850 178.129 176.300 -0.036 0.000 1.076 84 M CA 0.818 56.102 55.300 -0.028 0.000 1.126 84 M CB -0.353 32.234 32.600 -0.021 0.000 1.392 84 M HN 0.326 nan 8.290 nan 0.000 0.440 85 L N 0.030 121.228 121.223 -0.043 0.000 2.093 85 L HA -0.186 4.155 4.340 0.001 0.000 0.208 85 L C 2.558 179.397 176.870 -0.053 0.000 1.085 85 L CA 1.203 56.013 54.840 -0.049 0.000 0.755 85 L CB -0.707 41.319 42.059 -0.055 0.000 0.904 85 L HN 0.290 nan 8.230 nan 0.000 0.435 86 K N 0.610 120.977 120.400 -0.055 0.000 1.991 86 K HA -0.269 4.052 4.320 0.001 0.000 0.212 86 K C 1.820 178.392 176.600 -0.046 0.000 1.049 86 K CA 2.207 58.459 56.287 -0.058 0.000 0.932 86 K CB -0.148 32.317 32.500 -0.058 0.000 0.717 86 K HN 0.146 nan 8.250 nan 0.000 0.441 87 D N 0.335 120.712 120.400 -0.038 0.000 2.116 87 D HA -0.198 4.443 4.640 0.001 0.000 0.193 87 D C 1.820 178.102 176.300 -0.030 0.000 0.998 87 D CA 1.334 55.316 54.000 -0.030 0.000 0.836 87 D CB -0.027 40.758 40.800 -0.025 0.000 0.951 87 D HN 0.273 nan 8.370 nan 0.000 0.449 88 I N -1.129 119.421 120.570 -0.033 0.000 2.756 88 I HA -0.021 4.150 4.170 0.001 0.000 0.262 88 I C 1.640 177.738 176.117 -0.032 0.000 1.225 88 I CA 1.217 62.498 61.300 -0.032 0.000 1.472 88 I CB 0.074 38.054 38.000 -0.033 0.000 1.094 88 I HN 0.387 nan 8.210 nan 0.000 0.454 89 G N -0.029 108.749 108.800 -0.036 0.000 2.179 89 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 89 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 89 G C 0.465 175.341 174.900 -0.040 0.000 0.990 89 G CA -0.097 44.982 45.100 -0.035 0.000 0.646 89 G HN 0.648 nan 8.290 nan 0.000 0.517 90 A N -0.377 122.416 122.820 -0.046 0.000 2.445 90 A HA 0.672 4.993 4.320 0.001 0.000 0.242 90 A C 1.044 178.587 177.584 -0.068 0.000 1.075 90 A CA 1.626 53.636 52.037 -0.045 0.000 0.777 90 A CB 0.943 19.914 19.000 -0.048 0.000 1.013 90 A HN 0.741 nan 8.150 nan 0.000 0.493 91 Q N 0.709 120.467 119.800 -0.070 0.000 2.619 91 Q HA 0.190 4.531 4.340 0.001 0.000 0.230 91 Q C -0.962 174.870 176.000 -0.281 0.000 0.871 91 Q CA 0.880 56.557 55.803 -0.210 0.000 0.934 91 Q CB 0.221 28.782 28.738 -0.295 0.000 1.183 91 Q HN 0.733 nan 8.270 nan 0.000 0.631 92 Y N 1.631 121.910 120.300 -0.035 0.000 2.385 92 Y HA 0.423 4.974 4.550 0.001 0.000 0.341 92 Y C -0.408 175.473 175.900 -0.032 0.000 0.965 92 Y CA -0.962 57.122 58.100 -0.027 0.000 1.180 92 Y CB 0.986 39.447 38.460 0.001 0.000 1.139 92 Y HN 0.062 nan 8.280 nan 0.000 0.502 93 I N 5.715 126.338 120.570 0.087 0.000 2.359 93 I HA 0.237 4.407 4.170 0.001 0.000 0.284 93 I C -0.083 176.066 176.117 0.053 0.000 1.018 93 I CA -1.088 60.231 61.300 0.031 0.000 1.173 93 I CB 0.602 38.583 38.000 -0.032 0.000 1.326 93 I HN 0.530 nan 8.210 nan 0.000 0.462 94 I N 7.621 128.231 120.570 0.066 0.000 2.618 94 I HA 0.099 4.270 4.170 0.001 0.000 0.284 94 I C 0.542 176.710 176.117 0.086 0.000 1.146 94 I CA 0.575 61.932 61.300 0.094 0.000 1.425 94 I CB 0.259 38.321 38.000 0.104 0.000 1.383 94 I HN 0.478 nan 8.210 nan 0.000 0.562 95 I N 1.951 122.588 120.570 0.112 0.000 2.969 95 I HA 0.755 4.926 4.170 0.001 0.000 0.307 95 I C 0.815 177.011 176.117 0.132 0.000 1.149 95 I CA -1.060 60.307 61.300 0.111 0.000 1.008 95 I CB 1.958 40.018 38.000 0.099 0.000 1.232 95 I HN 0.676 nan 8.210 nan 0.000 0.435 96 G N 1.871 110.742 108.800 0.117 0.000 2.203 96 G HA2 -0.287 3.674 3.960 0.001 0.000 0.263 96 G HA3 -0.287 3.674 3.960 0.001 0.000 0.263 96 G C 0.381 175.337 174.900 0.094 0.000 1.012 96 G CA 0.679 45.840 45.100 0.102 0.000 0.749 96 G HN 1.104 nan 8.290 nan 0.000 0.512 97 H N 1.191 120.287 119.070 0.043 0.000 3.094 97 H HA 0.154 4.711 4.556 0.001 0.000 0.320 97 H C 2.113 177.445 175.328 0.007 0.000 1.000 97 H CA 1.177 57.242 56.048 0.027 0.000 1.413 97 H CB 0.774 30.558 29.762 0.037 0.000 1.405 97 H HN 0.456 nan 8.280 nan 0.000 0.586 98 S N 3.524 119.078 115.700 -0.243 0.000 2.389 98 S HA -0.267 4.204 4.470 0.001 0.000 0.231 98 S C 1.493 176.069 174.600 -0.040 0.000 1.052 98 S CA 1.837 59.954 58.200 -0.139 0.000 1.053 98 S CB -0.269 62.782 63.200 -0.248 0.000 0.886 98 S HN 0.824 nan 8.310 nan 0.000 0.456 99 E N 1.158 121.444 120.200 0.144 0.000 2.209 99 E HA -0.127 4.224 4.350 0.001 0.000 0.196 99 E C 2.459 179.093 176.600 0.056 0.000 0.993 99 E CA 1.216 57.616 56.400 0.001 0.000 0.819 99 E CB -0.150 29.727 29.700 0.295 0.000 0.745 99 E HN 0.665 nan 8.360 nan 0.000 0.477 100 R N 0.385 120.991 120.500 0.177 0.000 2.140 100 R HA 0.136 4.477 4.340 0.001 0.000 0.213 100 R C 2.109 178.498 176.300 0.148 0.000 1.059 100 R CA 0.116 56.355 56.100 0.232 0.000 1.000 100 R CB -0.190 30.209 30.300 0.165 0.000 0.910 100 R HN 0.083 nan 8.270 nan 0.000 0.455 101 R N 0.468 121.007 120.500 0.065 0.000 2.127 101 R HA -0.059 4.282 4.340 0.001 0.000 0.238 101 R C 1.538 177.827 176.300 -0.017 0.000 1.134 101 R CA 1.742 57.859 56.100 0.029 0.000 0.975 101 R CB -0.105 30.197 30.300 0.003 0.000 0.865 101 R HN 0.153 nan 8.270 nan 0.000 0.447 102 T N -0.749 113.737 114.554 -0.113 0.000 3.033 102 T HA 0.024 4.375 4.350 0.001 0.000 0.248 102 T C 1.114 175.690 174.700 -0.207 0.000 1.040 102 T CA 0.565 62.542 62.100 -0.204 0.000 1.133 102 T CB -0.015 68.648 68.868 -0.342 0.000 0.895 102 T HN 0.136 nan 8.240 nan 0.000 0.465 103 Y N 0.891 121.212 120.300 0.035 0.000 2.337 103 Y HA 0.113 4.664 4.550 0.001 0.000 0.293 103 Y C 2.317 177.993 175.900 -0.374 0.000 1.123 103 Y CA 0.283 58.303 58.100 -0.134 0.000 1.201 103 Y CB -0.224 38.190 38.460 -0.076 0.000 1.011 103 Y HN 0.395 nan 8.280 nan 0.000 0.545 104 H N -1.201 117.954 119.070 0.140 0.000 2.827 104 H HA 0.192 4.749 4.556 0.001 0.000 0.269 104 H C 0.522 175.888 175.328 0.063 0.000 1.031 104 H CA 0.208 56.319 56.048 0.105 0.000 1.202 104 H CB 0.597 30.423 29.762 0.106 0.000 1.511 104 H HN 0.027 nan 8.280 nan 0.000 0.517 105 K N 1.378 121.836 120.400 0.098 0.000 3.230 105 K HA -0.149 4.172 4.320 0.001 0.000 0.285 105 K C -0.557 176.087 176.600 0.074 0.000 1.196 105 K CA 0.367 56.691 56.287 0.062 0.000 0.838 105 K CB -1.071 31.457 32.500 0.046 0.000 1.262 105 K HN 0.484 nan 8.250 nan 0.000 0.492 106 E N 1.088 121.344 120.200 0.093 0.000 2.366 106 E HA 0.107 4.458 4.350 0.001 0.000 0.266 106 E C 0.483 177.116 176.600 0.056 0.000 1.015 106 E CA 0.219 56.664 56.400 0.076 0.000 0.906 106 E CB 0.667 30.416 29.700 0.083 0.000 0.979 106 E HN 0.349 nan 8.360 nan 0.000 0.443 107 S N 2.439 118.168 115.700 0.048 0.000 2.632 107 S HA 0.079 4.550 4.470 0.001 0.000 0.267 107 S C 0.655 175.281 174.600 0.044 0.000 1.276 107 S CA -0.860 57.365 58.200 0.041 0.000 0.998 107 S CB 1.159 64.379 63.200 0.034 0.000 0.953 107 S HN 0.438 nan 8.310 nan 0.000 0.547 108 D N 0.465 120.889 120.400 0.040 0.000 2.182 108 D HA -0.114 4.526 4.640 0.001 0.000 0.201 108 D C 1.648 177.972 176.300 0.041 0.000 0.986 108 D CA 1.040 55.065 54.000 0.043 0.000 0.847 108 D CB -0.054 40.768 40.800 0.037 0.000 0.942 108 D HN 0.611 nan 8.370 nan 0.000 0.467 109 E N 0.578 120.798 120.200 0.034 0.000 2.072 109 E HA -0.099 4.252 4.350 0.001 0.000 0.190 109 E C 2.165 178.785 176.600 0.033 0.000 0.982 109 E CA 0.117 56.535 56.400 0.030 0.000 0.803 109 E CB -0.138 29.576 29.700 0.024 0.000 0.755 109 E HN 0.188 nan 8.360 nan 0.000 0.453 110 L N 1.040 122.284 121.223 0.035 0.000 2.027 110 L HA -0.089 4.252 4.340 0.001 0.000 0.206 110 L C 2.245 179.143 176.870 0.048 0.000 1.074 110 L CA 1.463 56.324 54.840 0.035 0.000 0.745 110 L CB -0.668 41.413 42.059 0.036 0.000 0.898 110 L HN 0.071 nan 8.230 nan 0.000 0.433 111 I N -0.196 120.411 120.570 0.060 0.000 2.335 111 I HA -0.287 3.883 4.170 0.001 0.000 0.251 111 I C 2.464 178.648 176.117 0.113 0.000 1.129 111 I CA 1.182 62.533 61.300 0.085 0.000 1.402 111 I CB -0.534 37.520 38.000 0.090 0.000 1.069 111 I HN 0.389 nan 8.210 nan 0.000 0.424 112 A N 0.243 123.113 122.820 0.083 0.000 2.016 112 A HA -0.142 4.179 4.320 0.001 0.000 0.217 112 A C 2.216 179.861 177.584 0.102 0.000 1.162 112 A CA 1.164 53.248 52.037 0.078 0.000 0.662 112 A CB -0.230 18.780 19.000 0.017 0.000 0.812 112 A HN 0.210 nan 8.150 nan 0.000 0.450 113 K N 0.324 120.766 120.400 0.069 0.000 2.097 113 K HA -0.040 4.281 4.320 0.001 0.000 0.205 113 K C 1.944 178.580 176.600 0.060 0.000 1.050 113 K CA 1.392 57.710 56.287 0.052 0.000 0.938 113 K CB -0.087 32.425 32.500 0.020 0.000 0.718 113 K HN 0.413 nan 8.250 nan 0.000 0.442 114 K N -0.389 120.052 120.400 0.067 0.000 2.103 114 K HA -0.173 4.148 4.320 0.001 0.000 0.207 114 K C 1.971 178.597 176.600 0.043 0.000 1.048 114 K CA 1.406 57.719 56.287 0.043 0.000 0.930 114 K CB -0.263 32.264 32.500 0.044 0.000 0.716 114 K HN 0.065 nan 8.250 nan 0.000 0.444 115 F N 1.754 121.681 119.950 -0.038 0.000 2.046 115 F HA -0.275 4.253 4.527 0.001 0.000 0.297 115 F C 2.378 178.127 175.800 -0.084 0.000 1.123 115 F CA 1.637 59.598 58.000 -0.066 0.000 1.199 115 F CB -0.588 38.364 39.000 -0.079 0.000 0.972 115 F HN 0.012 nan 8.300 nan 0.000 0.474 116 A N -0.321 122.639 122.820 0.233 0.000 1.903 116 A HA -0.225 4.096 4.320 0.001 0.000 0.219 116 A C 2.381 179.963 177.584 -0.003 0.000 1.191 116 A CA 2.295 54.403 52.037 0.118 0.000 0.638 116 A CB -1.507 17.538 19.000 0.076 0.000 0.823 116 A HN 0.309 nan 8.150 nan 0.000 0.451 117 V N -0.077 119.822 119.914 -0.026 0.000 2.295 117 V HA -0.267 3.854 4.120 0.001 0.000 0.246 117 V C 2.614 178.644 176.094 -0.105 0.000 1.049 117 V CA 2.137 64.401 62.300 -0.060 0.000 1.024 117 V CB -0.631 31.158 31.823 -0.056 0.000 0.648 117 V HN 0.598 nan 8.190 nan 0.000 0.447 118 L N -0.760 120.367 121.223 -0.160 0.000 2.017 118 L HA -0.194 4.146 4.340 0.001 0.000 0.208 118 L C 2.673 179.412 176.870 -0.219 0.000 1.073 118 L CA 1.607 56.325 54.840 -0.203 0.000 0.745 118 L CB -0.741 41.145 42.059 -0.288 0.000 0.894 118 L HN 0.230 nan 8.230 nan 0.000 0.432 119 K N 0.247 120.482 120.400 -0.276 0.000 2.074 119 K HA -0.260 4.061 4.320 0.001 0.000 0.209 119 K C 2.035 178.562 176.600 -0.123 0.000 1.048 119 K CA 1.742 57.897 56.287 -0.219 0.000 0.926 119 K CB -0.139 32.253 32.500 -0.181 0.000 0.713 119 K HN 0.337 nan 8.250 nan 0.000 0.444 120 E N 0.254 120.399 120.200 -0.092 0.000 2.085 120 E HA -0.185 4.165 4.350 0.001 0.000 0.194 120 E C 1.879 178.439 176.600 -0.067 0.000 0.994 120 E CA 1.166 57.529 56.400 -0.062 0.000 0.801 120 E CB 0.200 29.872 29.700 -0.048 0.000 0.743 120 E HN 0.193 nan 8.360 nan 0.000 0.453 121 Q N -1.184 118.566 119.800 -0.082 0.000 2.451 121 Q HA 0.053 4.394 4.340 0.001 0.000 0.206 121 Q C 0.986 176.935 176.000 -0.085 0.000 0.947 121 Q CA 0.877 56.634 55.803 -0.076 0.000 0.937 121 Q CB 1.130 29.818 28.738 -0.083 0.000 1.025 121 Q HN 0.426 nan 8.270 nan 0.000 0.511 122 G N 0.936 109.675 108.800 -0.101 0.000 2.149 122 G HA2 -0.250 3.711 3.960 0.001 0.000 0.235 122 G HA3 -0.250 3.711 3.960 0.001 0.000 0.235 122 G C -0.013 174.803 174.900 -0.140 0.000 1.018 122 G CA 0.154 45.188 45.100 -0.109 0.000 0.728 122 G HN 0.250 nan 8.290 nan 0.000 0.508 123 L N -0.152 120.973 121.223 -0.164 0.000 2.431 123 L HA 0.657 4.998 4.340 0.001 0.000 0.260 123 L C 0.775 177.502 176.870 -0.238 0.000 1.098 123 L CA -0.790 53.932 54.840 -0.197 0.000 0.800 123 L CB 1.082 43.036 42.059 -0.174 0.000 1.210 123 L HN 0.073 nan 8.230 nan 0.000 0.465 124 T N 1.913 116.303 114.554 -0.273 0.000 2.733 124 T HA 0.342 4.693 4.350 0.001 0.000 0.294 124 T C -2.515 172.095 174.700 -0.149 0.000 0.956 124 T CA -1.147 60.810 62.100 -0.238 0.000 0.987 124 T CB 0.936 69.592 68.868 -0.353 0.000 0.920 124 T HN 0.271 nan 8.240 nan 0.000 0.470 125 P HA 0.346 nan 4.420 nan 0.000 0.292 125 P C -0.723 176.600 177.300 0.039 0.000 1.287 125 P CA -0.558 62.437 63.100 -0.175 0.000 0.800 125 P CB 0.939 32.309 31.700 -0.550 0.000 0.945 126 V N 5.344 125.324 119.914 0.109 0.000 2.334 126 V HA 0.161 4.282 4.120 0.001 0.000 0.267 126 V C 0.353 176.556 176.094 0.181 0.000 1.040 126 V CA -0.469 61.931 62.300 0.167 0.000 0.866 126 V CB 0.773 32.691 31.823 0.157 0.000 1.019 126 V HN 0.394 nan 8.190 nan 0.000 0.468 127 L N 6.486 127.850 121.223 0.236 0.000 2.282 127 L HA 0.543 4.884 4.340 0.001 0.000 0.288 127 L C -0.199 176.775 176.870 0.174 0.000 1.033 127 L CA 0.243 55.232 54.840 0.247 0.000 0.807 127 L CB 1.083 43.361 42.059 0.366 0.000 1.209 127 L HN 0.673 nan 8.230 nan 0.000 0.423 128 C N 7.085 126.467 119.300 0.137 0.000 2.265 128 C HA 0.666 5.127 4.460 0.001 0.000 0.332 128 C C 0.360 175.387 174.990 0.061 0.000 1.248 128 C CA -0.743 58.318 59.018 0.071 0.000 1.727 128 C CB -1.062 26.695 27.740 0.028 0.000 2.348 128 C HN 0.800 nan 8.230 nan 0.000 0.519 129 I N 1.651 122.261 120.570 0.067 0.000 3.264 129 I HA 1.045 5.216 4.170 0.001 0.000 0.315 129 I C -0.078 176.116 176.117 0.128 0.000 1.154 129 I CA -0.424 60.936 61.300 0.100 0.000 0.962 129 I CB 2.154 40.235 38.000 0.135 0.000 1.265 129 I HN 0.794 nan 8.210 nan 0.000 0.463 130 G N 1.766 110.685 108.800 0.199 0.000 2.340 130 G HA2 0.228 4.188 3.960 0.001 0.000 0.527 130 G HA3 0.228 4.188 3.960 0.001 0.000 0.527 130 G C -1.832 173.180 174.900 0.186 0.000 1.381 130 G CA -0.368 44.894 45.100 0.270 0.000 1.001 130 G HN 1.090 nan 8.290 nan 0.000 0.626 131 E N 0.476 120.850 120.200 0.291 0.000 2.202 131 E HA 0.665 5.016 4.350 0.001 0.000 0.272 131 E C 0.113 176.868 176.600 0.258 0.000 0.951 131 E CA -0.369 56.173 56.400 0.237 0.000 0.813 131 E CB 1.420 31.235 29.700 0.191 0.000 1.151 131 E HN 0.436 nan 8.360 nan 0.000 0.398 132 T N 2.228 116.872 114.554 0.151 0.000 2.795 132 T HA -0.064 4.287 4.350 0.001 0.000 0.314 132 T C 1.190 176.011 174.700 0.201 0.000 1.069 132 T CA 0.151 62.331 62.100 0.132 0.000 1.071 132 T CB 0.620 69.530 68.868 0.069 0.000 0.988 132 T HN 0.643 nan 8.240 nan 0.000 0.543 133 E N 0.552 120.871 120.200 0.198 0.000 2.097 133 E HA -0.233 4.117 4.350 0.001 0.000 0.196 133 E C 2.222 178.875 176.600 0.089 0.000 1.000 133 E CA 1.353 57.876 56.400 0.205 0.000 0.804 133 E CB -0.169 29.617 29.700 0.144 0.000 0.740 133 E HN 0.690 nan 8.360 nan 0.000 0.454 134 A N 1.085 123.939 122.820 0.056 0.000 1.855 134 A HA -0.203 4.118 4.320 0.001 0.000 0.215 134 A C 1.922 179.500 177.584 -0.009 0.000 1.191 134 A CA 1.598 53.646 52.037 0.017 0.000 0.613 134 A CB -0.520 18.491 19.000 0.017 0.000 0.829 134 A HN 0.300 nan 8.150 nan 0.000 0.442 135 E N -0.396 119.805 120.200 0.001 0.000 2.118 135 E HA -0.246 4.104 4.350 0.001 0.000 0.195 135 E C 1.975 178.530 176.600 -0.075 0.000 0.992 135 E CA 1.313 57.699 56.400 -0.023 0.000 0.804 135 E CB -0.264 29.440 29.700 0.006 0.000 0.741 135 E HN 0.726 nan 8.360 nan 0.000 0.458 136 N N 0.921 119.560 118.700 -0.101 0.000 2.084 136 N HA -0.207 4.534 4.740 0.001 0.000 0.190 136 N C 1.824 177.182 175.510 -0.254 0.000 1.030 136 N CA 1.282 54.166 53.050 -0.276 0.000 0.849 136 N CB 0.077 38.250 38.487 -0.523 0.000 1.012 136 N HN 0.015 nan 8.380 nan 0.000 0.423 137 E N -0.129 119.972 120.200 -0.164 0.000 2.077 137 E HA -0.092 4.259 4.350 0.001 0.000 0.193 137 E C 1.586 178.126 176.600 -0.100 0.000 0.989 137 E CA 1.093 57.420 56.400 -0.121 0.000 0.800 137 E CB -0.371 29.292 29.700 -0.062 0.000 0.746 137 E HN 0.524 nan 8.360 nan 0.000 0.452 138 A N -0.055 122.716 122.820 -0.082 0.000 2.209 138 A HA 0.121 4.442 4.320 0.001 0.000 0.212 138 A C 1.448 178.981 177.584 -0.086 0.000 1.158 138 A CA 1.149 53.145 52.037 -0.069 0.000 0.742 138 A CB -0.394 18.575 19.000 -0.051 0.000 0.790 138 A HN 0.290 nan 8.150 nan 0.000 0.472 139 G N -0.177 108.552 108.800 -0.118 0.000 2.289 139 G HA2 -0.231 3.730 3.960 0.001 0.000 0.280 139 G HA3 -0.231 3.730 3.960 0.001 0.000 0.280 139 G C 0.316 175.137 174.900 -0.132 0.000 1.089 139 G CA 0.478 45.497 45.100 -0.135 0.000 0.939 139 G HN 0.568 nan 8.290 nan 0.000 0.499 140 K N -0.492 119.833 120.400 -0.125 0.000 2.438 140 K HA 0.161 4.481 4.320 0.001 0.000 0.205 140 K C 2.045 178.573 176.600 -0.119 0.000 1.033 140 K CA 0.376 56.598 56.287 -0.109 0.000 1.089 140 K CB 0.408 32.867 32.500 -0.069 0.000 0.857 140 K HN 0.261 nan 8.250 nan 0.000 0.522 141 T N 2.945 117.410 114.554 -0.147 0.000 2.427 141 T HA -0.267 4.084 4.350 0.001 0.000 0.244 141 T C 1.594 176.175 174.700 -0.199 0.000 1.325 141 T CA 2.193 64.211 62.100 -0.138 0.000 1.173 141 T CB -0.326 68.439 68.868 -0.172 0.000 0.859 141 T HN 0.431 nan 8.240 nan 0.000 0.415 142 E N 0.768 120.701 120.200 -0.445 0.000 2.097 142 E HA -0.218 4.133 4.350 0.001 0.000 0.196 142 E C 2.356 178.793 176.600 -0.271 0.000 1.000 142 E CA 1.066 57.017 56.400 -0.748 0.000 0.804 142 E CB -0.265 28.587 29.700 -1.413 0.000 0.740 142 E HN 0.554 nan 8.360 nan 0.000 0.454 143 E N 0.824 120.915 120.200 -0.182 0.000 2.049 143 E HA -0.208 4.143 4.350 0.001 0.000 0.198 143 E C 2.258 178.841 176.600 -0.029 0.000 1.007 143 E CA 1.571 57.927 56.400 -0.073 0.000 0.809 143 E CB 0.090 29.753 29.700 -0.062 0.000 0.749 143 E HN 0.114 nan 8.360 nan 0.000 0.450 144 V N 0.478 120.377 119.914 -0.025 0.000 2.270 144 V HA -0.316 3.804 4.120 0.001 0.000 0.245 144 V C 2.674 178.790 176.094 0.038 0.000 1.043 144 V CA 1.661 63.970 62.300 0.015 0.000 1.014 144 V CB -0.667 31.176 31.823 0.034 0.000 0.645 144 V HN 0.454 nan 8.190 nan 0.000 0.447 145 C N 0.312 119.646 119.300 0.058 0.000 2.388 145 C HA -0.221 4.240 4.460 0.001 0.000 0.277 145 C C 3.152 178.154 174.990 0.020 0.000 1.210 145 C CA 1.271 60.348 59.018 0.097 0.000 1.743 145 C CB -1.350 26.499 27.740 0.181 0.000 2.047 145 C HN 0.655 nan 8.230 nan 0.000 0.458 146 A N -0.000 122.809 122.820 -0.017 0.000 1.908 146 A HA -0.230 4.090 4.320 0.001 0.000 0.218 146 A C 2.321 179.858 177.584 -0.078 0.000 1.181 146 A CA 1.883 53.752 52.037 -0.279 0.000 0.627 146 A CB -0.731 18.123 19.000 -0.244 0.000 0.818 146 A HN 0.648 nan 8.150 nan 0.000 0.445 147 R N -0.075 120.419 120.500 -0.010 0.000 2.094 147 R HA -0.231 4.110 4.340 0.001 0.000 0.239 147 R C 2.212 178.529 176.300 0.029 0.000 1.137 147 R CA 2.294 58.407 56.100 0.022 0.000 0.943 147 R CB -0.485 29.828 30.300 0.022 0.000 0.850 147 R HN 0.742 nan 8.270 nan 0.000 0.433 148 Q N -0.328 119.490 119.800 0.030 0.000 2.226 148 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 148 Q C 2.115 178.142 176.000 0.045 0.000 0.975 148 Q CA 1.351 57.180 55.803 0.044 0.000 0.866 148 Q CB 0.012 28.785 28.738 0.059 0.000 0.915 148 Q HN 0.441 nan 8.270 nan 0.000 0.440 149 I N 0.529 121.115 120.570 0.026 0.000 2.480 149 I HA -0.162 4.008 4.170 0.001 0.000 0.251 149 I C 1.081 177.239 176.117 0.068 0.000 1.124 149 I CA 0.622 61.943 61.300 0.034 0.000 1.444 149 I CB 0.045 38.027 38.000 -0.030 0.000 1.098 149 I HN 0.045 nan 8.210 nan 0.000 0.428 150 D N 1.432 121.879 120.400 0.079 0.000 2.309 150 D HA -0.118 4.523 4.640 0.001 0.000 0.212 150 D C 2.188 178.519 176.300 0.051 0.000 0.968 150 D CA 1.024 55.077 54.000 0.088 0.000 0.882 150 D CB -0.184 40.684 40.800 0.114 0.000 0.918 150 D HN 0.314 nan 8.370 nan 0.000 0.503 151 A N 0.348 123.191 122.820 0.038 0.000 1.948 151 A HA -0.178 4.143 4.320 0.001 0.000 0.220 151 A C 2.348 179.925 177.584 -0.012 0.000 1.177 151 A CA 1.452 53.500 52.037 0.019 0.000 0.636 151 A CB -0.469 18.546 19.000 0.024 0.000 0.815 151 A HN 0.202 nan 8.150 nan 0.000 0.449 152 V N -1.139 118.751 119.914 -0.040 0.000 2.341 152 V HA -0.081 4.040 4.120 0.001 0.000 0.240 152 V C 2.329 178.400 176.094 -0.037 0.000 1.035 152 V CA 1.271 63.480 62.300 -0.152 0.000 1.033 152 V CB -0.930 30.641 31.823 -0.420 0.000 0.678 152 V HN 0.429 nan 8.190 nan 0.000 0.464 153 L N 0.309 121.602 121.223 0.116 0.000 1.990 153 L HA -0.206 4.135 4.340 0.001 0.000 0.213 153 L C 2.498 179.395 176.870 0.046 0.000 1.072 153 L CA 1.991 56.907 54.840 0.127 0.000 0.755 153 L CB -0.786 41.324 42.059 0.085 0.000 0.889 153 L HN 0.223 nan 8.230 nan 0.000 0.432 154 K N -1.025 119.394 120.400 0.032 0.000 2.009 154 K HA -0.172 4.149 4.320 0.001 0.000 0.210 154 K C 1.858 178.464 176.600 0.011 0.000 1.049 154 K CA 2.132 58.430 56.287 0.019 0.000 0.929 154 K CB -0.280 32.233 32.500 0.022 0.000 0.714 154 K HN 0.595 nan 8.250 nan 0.000 0.440 155 T N -2.288 112.270 114.554 0.006 0.000 3.081 155 T HA 0.092 4.443 4.350 0.001 0.000 0.250 155 T C 1.457 176.155 174.700 -0.003 0.000 1.100 155 T CA 0.207 62.308 62.100 0.002 0.000 1.038 155 T CB 0.361 69.231 68.868 0.002 0.000 0.962 155 T HN 0.253 nan 8.240 nan 0.000 0.516 156 Q N 0.419 120.212 119.800 -0.012 0.000 2.342 156 Q HA 0.482 4.823 4.340 0.001 0.000 0.261 156 Q C 0.906 176.907 176.000 0.001 0.000 0.841 156 Q CA 0.025 55.818 55.803 -0.016 0.000 0.969 156 Q CB 1.286 29.992 28.738 -0.053 0.000 1.136 156 Q HN 0.616 nan 8.270 nan 0.000 0.528 157 G N 0.894 109.706 108.800 0.020 0.000 2.662 157 G HA2 -0.091 3.870 3.960 0.001 0.000 0.686 157 G HA3 -0.091 3.870 3.960 0.001 0.000 0.686 157 G C 0.361 175.326 174.900 0.108 0.000 1.271 157 G CA -0.378 44.749 45.100 0.044 0.000 0.816 157 G HN 0.201 nan 8.290 nan 0.000 0.608 158 A N 0.434 123.322 122.820 0.113 0.000 1.933 158 A HA 0.297 4.618 4.320 0.001 0.000 0.218 158 A C 2.977 180.698 177.584 0.228 0.000 1.175 158 A CA 3.264 55.413 52.037 0.186 0.000 0.628 158 A CB -0.876 18.169 19.000 0.074 0.000 0.814 158 A HN 2.565 nan 8.150 nan 0.000 0.444 159 A N -0.049 122.842 122.820 0.119 0.000 2.032 159 A HA 0.071 4.392 4.320 0.001 0.000 0.221 159 A C 2.399 180.027 177.584 0.073 0.000 1.165 159 A CA 2.031 54.122 52.037 0.090 0.000 0.645 159 A CB -0.938 18.092 19.000 0.050 0.000 0.807 159 A HN 1.182 nan 8.150 nan 0.000 0.453 160 A N -1.271 121.562 122.820 0.022 0.000 2.032 160 A HA -0.069 4.252 4.320 0.001 0.000 0.221 160 A C 1.569 179.068 177.584 -0.142 0.000 1.165 160 A CA 1.379 53.377 52.037 -0.065 0.000 0.645 160 A CB -0.721 18.114 19.000 -0.276 0.000 0.807 160 A HN 0.498 nan 8.150 nan 0.000 0.453 161 F N 0.469 120.515 119.950 0.159 0.000 2.769 161 F HA 0.138 4.666 4.527 0.001 0.000 0.304 161 F C 0.895 176.771 175.800 0.126 0.000 1.158 161 F CA 0.432 58.533 58.000 0.168 0.000 1.398 161 F CB -0.215 38.827 39.000 0.071 0.000 1.094 161 F HN 0.436 nan 8.300 nan 0.000 0.553 162 E N -0.582 119.713 120.200 0.158 0.000 2.194 162 E HA 0.463 4.814 4.350 0.001 0.000 0.284 162 E C 1.111 177.760 176.600 0.080 0.000 1.035 162 E CA 0.077 56.547 56.400 0.117 0.000 0.836 162 E CB 0.948 30.699 29.700 0.084 0.000 1.070 162 E HN 0.221 nan 8.360 nan 0.000 0.401 163 G N 2.113 110.968 108.800 0.092 0.000 2.148 163 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 163 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 163 G C 0.367 175.324 174.900 0.095 0.000 0.981 163 G CA 0.063 45.206 45.100 0.071 0.000 0.670 163 G HN 0.987 nan 8.290 nan 0.000 0.528 164 A N -1.127 121.791 122.820 0.163 0.000 2.257 164 A HA 0.880 5.201 4.320 0.001 0.000 0.289 164 A C 0.151 177.890 177.584 0.259 0.000 1.095 164 A CA 0.081 52.244 52.037 0.210 0.000 0.836 164 A CB 1.615 20.816 19.000 0.336 0.000 1.111 164 A HN 1.171 nan 8.150 nan 0.000 0.497 165 V N 0.793 120.868 119.914 0.267 0.000 2.735 165 V HA 0.442 4.563 4.120 0.001 0.000 0.310 165 V C -0.665 175.590 176.094 0.269 0.000 1.061 165 V CA -0.193 62.253 62.300 0.243 0.000 0.913 165 V CB 1.614 33.565 31.823 0.213 0.000 1.005 165 V HN 0.710 nan 8.190 nan 0.000 0.428 166 I N 3.095 123.791 120.570 0.211 0.000 2.441 166 I HA 0.764 4.935 4.170 0.001 0.000 0.295 166 I C 0.210 176.400 176.117 0.121 0.000 0.994 166 I CA -0.413 60.990 61.300 0.172 0.000 1.144 166 I CB 1.952 40.015 38.000 0.106 0.000 1.314 166 I HN 0.701 nan 8.210 nan 0.000 0.445 167 A N 5.534 128.427 122.820 0.121 0.000 2.304 167 A HA 0.471 4.791 4.320 0.001 0.000 0.314 167 A C -1.330 176.316 177.584 0.104 0.000 1.187 167 A CA -0.395 51.702 52.037 0.099 0.000 0.810 167 A CB 0.408 19.453 19.000 0.075 0.000 1.183 167 A HN 0.617 nan 8.150 nan 0.000 0.487 168 Y N 2.495 122.792 120.300 -0.005 0.000 2.425 168 Y HA 0.353 4.904 4.550 0.001 0.000 0.347 168 Y C 0.044 175.911 175.900 -0.055 0.000 0.976 168 Y CA -0.259 57.855 58.100 0.023 0.000 1.190 168 Y CB 0.667 39.185 38.460 0.097 0.000 1.136 168 Y HN 0.674 nan 8.280 nan 0.000 0.517 169 E N 8.895 128.736 120.200 -0.599 0.000 2.081 169 E HA 0.204 4.555 4.350 0.001 0.000 0.281 169 E C -2.511 173.508 176.600 -0.967 0.000 0.986 169 E CA -2.138 53.852 56.400 -0.683 0.000 0.796 169 E CB 0.770 30.206 29.700 -0.439 0.000 1.085 169 E HN 0.458 nan 8.360 nan 0.000 0.398 170 P HA 0.031 nan 4.420 nan 0.000 0.238 170 P C 0.970 177.845 177.300 -0.709 0.000 1.794 170 P CA -0.120 62.548 63.100 -0.720 0.000 1.088 170 P CB 0.322 31.638 31.700 -0.641 0.000 1.923 171 V N 1.803 121.499 119.914 -0.365 0.000 2.370 171 V HA -0.233 3.888 4.120 0.001 0.000 0.252 171 V C 2.195 178.156 176.094 -0.221 0.000 1.068 171 V CA 2.091 64.250 62.300 -0.235 0.000 1.061 171 V CB -1.507 30.267 31.823 -0.082 0.000 0.656 171 V HN 0.561 nan 8.190 nan 0.000 0.455 172 W N 0.978 122.251 121.300 -0.046 0.000 2.465 172 W HA 0.089 4.750 4.660 0.002 0.000 0.268 172 W C 2.060 178.576 176.519 -0.004 0.000 1.242 172 W CA 1.049 58.386 57.345 -0.013 0.000 1.248 172 W CB -0.865 28.601 29.460 0.010 0.000 1.118 172 W HN 0.300 nan 8.180 nan 0.000 0.587 173 A N 1.346 123.371 122.820 -1.325 0.000 2.030 173 A HA 0.155 4.476 4.320 0.001 0.000 0.215 173 A C 1.084 178.419 177.584 -0.416 0.000 1.164 173 A CA 0.164 51.627 52.037 -0.957 0.000 0.697 173 A CB -0.705 17.533 19.000 -1.270 0.000 0.827 173 A HN 0.179 nan 8.150 nan 0.000 0.457 174 I N 0.634 120.967 120.570 -0.393 0.000 2.436 174 I HA 0.397 4.568 4.170 0.001 0.000 0.289 174 I C 1.303 177.348 176.117 -0.119 0.000 1.083 174 I CA 0.832 61.997 61.300 -0.224 0.000 1.372 174 I CB 0.150 38.019 38.000 -0.218 0.000 1.408 174 I HN 0.346 nan 8.210 nan 0.000 0.516 175 G N 4.197 112.952 108.800 -0.075 0.000 2.272 175 G HA2 -0.248 3.713 3.960 0.001 0.000 0.280 175 G HA3 -0.248 3.713 3.960 0.001 0.000 0.280 175 G C 0.417 175.311 174.900 -0.011 0.000 1.067 175 G CA 0.453 45.535 45.100 -0.029 0.000 0.902 175 G HN 0.948 nan 8.290 nan 0.000 0.500 176 T N -4.368 110.179 114.554 -0.011 0.000 3.502 176 T HA 0.492 4.843 4.350 0.001 0.000 0.310 176 T C 1.989 176.710 174.700 0.035 0.000 0.902 176 T CA 1.348 63.461 62.100 0.022 0.000 0.964 176 T CB 0.290 69.186 68.868 0.047 0.000 1.200 176 T HN 2.111 nan 8.240 nan 0.000 0.599 177 G N 1.788 110.598 108.800 0.017 0.000 2.187 177 G HA2 -0.247 3.713 3.960 0.001 0.000 0.261 177 G HA3 -0.247 3.713 3.960 0.001 0.000 0.261 177 G C -0.045 174.884 174.900 0.050 0.000 1.000 177 G CA 0.409 45.525 45.100 0.027 0.000 0.718 177 G HN 0.651 nan 8.290 nan 0.000 0.519 178 K N 0.382 120.815 120.400 0.055 0.000 2.156 178 K HA 0.769 5.089 4.320 0.001 0.000 0.250 178 K C 0.162 176.774 176.600 0.020 0.000 0.955 178 K CA -0.172 56.184 56.287 0.115 0.000 0.855 178 K CB 1.775 34.447 32.500 0.287 0.000 1.101 178 K HN 0.469 nan 8.250 nan 0.000 0.434 179 S N -0.350 115.398 115.700 0.081 0.000 2.549 179 S HA 0.802 5.273 4.470 0.001 0.000 0.280 179 S C -0.853 173.820 174.600 0.122 0.000 1.109 179 S CA -1.097 57.117 58.200 0.023 0.000 0.905 179 S CB 1.915 65.130 63.200 0.025 0.000 1.081 179 S HN 0.542 nan 8.310 nan 0.000 0.477 180 A N 1.931 124.786 122.820 0.059 0.000 2.312 180 A HA 0.811 5.132 4.320 0.001 0.000 0.326 180 A C 0.609 178.252 177.584 0.098 0.000 1.172 180 A CA -0.534 51.627 52.037 0.207 0.000 0.821 180 A CB 0.476 19.626 19.000 0.250 0.000 1.166 180 A HN 1.128 nan 8.150 nan 0.000 0.493 181 T N -0.088 114.522 114.554 0.094 0.000 2.770 181 T HA 0.457 4.808 4.350 0.001 0.000 0.281 181 T C -1.807 172.848 174.700 -0.075 0.000 0.981 181 T CA -1.236 60.865 62.100 0.002 0.000 0.955 181 T CB 0.547 69.421 68.868 0.009 0.000 1.060 181 T HN 0.273 nan 8.240 nan 0.000 0.531 182 P HA 0.035 nan 4.420 nan 0.000 0.215 182 P C 1.752 178.978 177.300 -0.124 0.000 1.157 182 P CA 1.632 64.624 63.100 -0.180 0.000 0.863 182 P CB -0.517 31.080 31.700 -0.171 0.000 0.787 183 A N -0.032 122.749 122.820 -0.065 0.000 1.948 183 A HA -0.299 4.021 4.320 0.001 0.000 0.220 183 A C 2.217 179.794 177.584 -0.013 0.000 1.177 183 A CA 1.910 53.926 52.037 -0.036 0.000 0.636 183 A CB -1.343 17.647 19.000 -0.018 0.000 0.815 183 A HN 0.271 nan 8.150 nan 0.000 0.449 184 Q N -0.657 119.153 119.800 0.015 0.000 2.016 184 Q HA -0.039 4.302 4.340 0.001 0.000 0.200 184 Q C 2.484 178.538 176.000 0.090 0.000 0.978 184 Q CA 1.349 57.196 55.803 0.073 0.000 0.833 184 Q CB -0.413 28.422 28.738 0.162 0.000 0.895 184 Q HN 0.653 nan 8.270 nan 0.000 0.427 185 A N 1.334 124.186 122.820 0.053 0.000 1.873 185 A HA -0.277 4.044 4.320 0.001 0.000 0.215 185 A C 2.144 179.704 177.584 -0.040 0.000 1.186 185 A CA 1.746 53.824 52.037 0.068 0.000 0.616 185 A CB -0.680 18.221 19.000 -0.165 0.000 0.823 185 A HN 0.335 nan 8.150 nan 0.000 0.442 186 Q N 0.359 120.075 119.800 -0.141 0.000 2.152 186 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 186 Q C 1.871 177.893 176.000 0.037 0.000 0.985 186 Q CA 2.536 58.283 55.803 -0.093 0.000 0.863 186 Q CB -0.683 28.009 28.738 -0.077 0.000 0.904 186 Q HN 0.553 nan 8.270 nan 0.000 0.422 187 A N -0.505 122.333 122.820 0.031 0.000 1.933 187 A HA -0.100 4.221 4.320 0.001 0.000 0.218 187 A C 2.237 179.869 177.584 0.079 0.000 1.175 187 A CA 1.648 53.714 52.037 0.048 0.000 0.628 187 A CB -0.600 18.412 19.000 0.021 0.000 0.814 187 A HN 0.295 nan 8.150 nan 0.000 0.444 188 V N -0.756 119.202 119.914 0.072 0.000 2.591 188 V HA -0.179 3.942 4.120 0.001 0.000 0.249 188 V C 2.190 178.349 176.094 0.108 0.000 1.053 188 V CA 1.593 63.903 62.300 0.016 0.000 1.068 188 V CB -1.086 30.574 31.823 -0.270 0.000 0.689 188 V HN 0.672 nan 8.190 nan 0.000 0.462 189 H N 0.026 119.092 119.070 -0.006 0.000 2.321 189 H HA -0.130 4.426 4.556 0.001 0.000 0.300 189 H C 2.424 177.762 175.328 0.017 0.000 1.087 189 H CA 1.484 57.549 56.048 0.027 0.000 1.319 189 H CB 0.186 29.990 29.762 0.070 0.000 1.379 189 H HN 0.250 nan 8.280 nan 0.000 0.501 190 K N 0.785 121.278 120.400 0.155 0.000 2.063 190 K HA -0.165 4.156 4.320 0.001 0.000 0.208 190 K C 2.160 178.788 176.600 0.047 0.000 1.048 190 K CA 1.054 57.392 56.287 0.085 0.000 0.928 190 K CB -0.386 32.162 32.500 0.080 0.000 0.713 190 K HN 0.143 nan 8.250 nan 0.000 0.442 191 F N 1.831 121.770 119.950 -0.017 0.000 2.095 191 F HA -0.226 4.302 4.527 0.001 0.000 0.298 191 F C 1.978 177.754 175.800 -0.040 0.000 1.104 191 F CA 1.418 59.395 58.000 -0.038 0.000 1.232 191 F CB -0.360 38.597 39.000 -0.071 0.000 0.987 191 F HN -0.070 nan 8.300 nan 0.000 0.475 192 I N 0.245 120.633 120.570 -0.304 0.000 2.091 192 I HA -0.360 3.811 4.170 0.001 0.000 0.239 192 I C 2.765 178.710 176.117 -0.285 0.000 1.061 192 I CA 1.873 62.963 61.300 -0.350 0.000 1.317 192 I CB -0.598 37.279 38.000 -0.204 0.000 1.031 192 I HN 0.097 nan 8.210 nan 0.000 0.401 193 R N 0.697 121.094 120.500 -0.172 0.000 2.083 193 R HA -0.201 4.140 4.340 0.001 0.000 0.237 193 R C 1.999 178.207 176.300 -0.152 0.000 1.137 193 R CA 2.065 58.087 56.100 -0.130 0.000 0.951 193 R CB -0.260 30.008 30.300 -0.055 0.000 0.851 193 R HN 0.397 nan 8.270 nan 0.000 0.434 194 D N -0.919 119.388 120.400 -0.154 0.000 2.149 194 D HA -0.191 4.450 4.640 0.001 0.000 0.198 194 D C 1.727 177.911 176.300 -0.195 0.000 0.990 194 D CA 1.274 55.189 54.000 -0.141 0.000 0.839 194 D CB -0.434 40.318 40.800 -0.080 0.000 0.948 194 D HN 0.360 nan 8.370 nan 0.000 0.460 195 H N 1.089 119.886 119.070 -0.456 0.000 2.289 195 H HA -0.075 4.482 4.556 0.001 0.000 0.296 195 H C 2.154 177.309 175.328 -0.289 0.000 1.091 195 H CA 1.441 57.224 56.048 -0.442 0.000 1.274 195 H CB -0.373 29.007 29.762 -0.637 0.000 1.364 195 H HN 0.104 nan 8.280 nan 0.000 0.490 196 I N -0.218 120.178 120.570 -0.291 0.000 2.394 196 I HA -0.203 3.968 4.170 0.001 0.000 0.251 196 I C 2.670 178.659 176.117 -0.214 0.000 1.136 196 I CA 0.899 62.019 61.300 -0.299 0.000 1.425 196 I CB -0.622 37.179 38.000 -0.332 0.000 1.079 196 I HN 0.354 nan 8.210 nan 0.000 0.425 197 A N 1.768 124.484 122.820 -0.173 0.000 1.933 197 A HA -0.208 4.113 4.320 0.001 0.000 0.218 197 A C 2.252 179.763 177.584 -0.121 0.000 1.175 197 A CA 1.504 53.469 52.037 -0.119 0.000 0.628 197 A CB -0.473 18.477 19.000 -0.084 0.000 0.814 197 A HN 0.407 nan 8.150 nan 0.000 0.444 198 K N -0.486 119.818 120.400 -0.160 0.000 2.281 198 K HA -0.061 4.260 4.320 0.001 0.000 0.203 198 K C 1.482 178.003 176.600 -0.132 0.000 1.046 198 K CA 1.386 57.589 56.287 -0.140 0.000 0.938 198 K CB -0.246 32.157 32.500 -0.161 0.000 0.737 198 K HN 0.369 nan 8.250 nan 0.000 0.458 199 V N 0.139 119.960 119.914 -0.154 0.000 2.627 199 V HA 0.003 4.124 4.120 0.001 0.000 0.239 199 V C 0.272 176.322 176.094 -0.073 0.000 1.077 199 V CA 0.637 62.868 62.300 -0.114 0.000 1.103 199 V CB 0.287 32.030 31.823 -0.132 0.000 0.802 199 V HN 0.269 nan 8.190 nan 0.000 0.482 200 D N -0.973 119.383 120.400 -0.072 0.000 2.478 200 D HA 0.443 5.084 4.640 0.001 0.000 0.240 200 D C 0.508 176.784 176.300 -0.039 0.000 1.364 200 D CA 0.446 54.423 54.000 -0.038 0.000 0.987 200 D CB 2.026 42.821 40.800 -0.008 0.000 1.328 200 D HN 0.098 nan 8.370 nan 0.000 0.584 201 A N 3.956 126.757 122.820 -0.032 0.000 1.897 201 A HA -0.162 4.159 4.320 0.001 0.000 0.215 201 A C 1.790 179.367 177.584 -0.013 0.000 1.181 201 A CA 1.788 53.807 52.037 -0.029 0.000 0.620 201 A CB -0.572 18.413 19.000 -0.024 0.000 0.821 201 A HN 0.725 nan 8.150 nan 0.000 0.443 202 N N -0.406 118.293 118.700 -0.002 0.000 2.142 202 N HA -0.142 4.599 4.740 0.001 0.000 0.186 202 N C 1.592 177.115 175.510 0.020 0.000 1.023 202 N CA 1.536 54.592 53.050 0.009 0.000 0.852 202 N CB -0.223 38.271 38.487 0.011 0.000 0.998 202 N HN 0.305 nan 8.380 nan 0.000 0.424 203 I N 1.511 122.097 120.570 0.027 0.000 2.163 203 I HA -0.210 3.961 4.170 0.001 0.000 0.243 203 I C 2.657 178.797 176.117 0.039 0.000 1.085 203 I CA 1.290 62.622 61.300 0.053 0.000 1.347 203 I CB -1.789 36.254 38.000 0.072 0.000 1.044 203 I HN 0.349 nan 8.210 nan 0.000 0.408 204 A N 0.910 123.727 122.820 -0.006 0.000 1.927 204 A HA -0.234 4.087 4.320 0.001 0.000 0.220 204 A C 2.118 179.699 177.584 -0.005 0.000 1.185 204 A CA 1.807 53.824 52.037 -0.035 0.000 0.639 204 A CB -0.647 18.313 19.000 -0.068 0.000 0.820 204 A HN 0.532 nan 8.150 nan 0.000 0.451 205 E N -0.428 119.777 120.200 0.008 0.000 2.204 205 E HA -0.229 4.122 4.350 0.001 0.000 0.195 205 E C 1.714 178.335 176.600 0.036 0.000 0.990 205 E CA 1.539 57.950 56.400 0.019 0.000 0.821 205 E CB -0.227 29.485 29.700 0.020 0.000 0.750 205 E HN 0.980 nan 8.360 nan 0.000 0.477 206 Q N 0.126 119.954 119.800 0.047 0.000 2.219 206 Q HA 0.159 4.500 4.340 0.001 0.000 0.209 206 Q C 0.205 176.259 176.000 0.090 0.000 0.854 206 Q CA -0.077 55.766 55.803 0.066 0.000 0.960 206 Q CB 0.212 28.988 28.738 0.064 0.000 1.116 206 Q HN -0.128 nan 8.270 nan 0.000 0.500 207 V N 1.765 121.731 119.914 0.087 0.000 2.649 207 V HA 0.206 4.327 4.120 0.001 0.000 0.292 207 V C 0.280 176.438 176.094 0.106 0.000 1.055 207 V CA -0.646 61.724 62.300 0.116 0.000 1.023 207 V CB 0.965 32.841 31.823 0.087 0.000 0.992 207 V HN 0.332 nan 8.190 nan 0.000 0.480 208 I N 5.396 126.045 120.570 0.132 0.000 2.297 208 I HA 0.347 4.518 4.170 0.001 0.000 0.291 208 I C 0.016 176.204 176.117 0.118 0.000 1.033 208 I CA -0.051 61.321 61.300 0.121 0.000 1.253 208 I CB 0.940 39.015 38.000 0.125 0.000 1.396 208 I HN 0.418 nan 8.210 nan 0.000 0.476 209 I N 6.570 127.205 120.570 0.109 0.000 2.337 209 I HA 0.305 4.476 4.170 0.001 0.000 0.285 209 I C 0.208 176.447 176.117 0.203 0.000 1.041 209 I CA -0.530 60.812 61.300 0.069 0.000 1.199 209 I CB 0.701 38.670 38.000 -0.051 0.000 1.370 209 I HN 0.491 nan 8.210 nan 0.000 0.470 210 Q N 3.900 123.827 119.800 0.211 0.000 2.222 210 Q HA 0.294 4.635 4.340 0.001 0.000 0.252 210 Q C -0.948 175.340 176.000 0.480 0.000 0.926 210 Q CA -0.757 55.237 55.803 0.317 0.000 0.899 210 Q CB 2.327 31.182 28.738 0.194 0.000 1.250 210 Q HN 0.441 nan 8.270 nan 0.000 0.441 211 Y N 0.470 121.021 120.300 0.419 0.000 2.393 211 Y HA 0.298 4.849 4.550 0.001 0.000 0.338 211 Y C 0.791 176.817 175.900 0.210 0.000 1.029 211 Y CA -0.262 58.061 58.100 0.371 0.000 1.239 211 Y CB 0.814 39.401 38.460 0.211 0.000 1.170 211 Y HN 0.759 nan 8.280 nan 0.000 0.515 212 G N 3.977 112.458 108.800 -0.532 0.000 3.233 212 G HA2 0.251 4.212 3.960 0.001 0.000 0.234 212 G HA3 0.251 4.212 3.960 0.001 0.000 0.234 212 G C 0.646 175.128 174.900 -0.696 0.000 1.137 212 G CA 0.221 45.050 45.100 -0.453 0.000 0.763 212 G HN 0.980 nan 8.290 nan 0.000 0.549 213 G N 0.159 108.099 108.800 -1.433 0.000 2.489 213 G HA2 0.349 4.310 3.960 0.001 0.000 0.271 213 G HA3 0.349 4.310 3.960 0.001 0.000 0.271 213 G C 0.087 174.788 174.900 -0.332 0.000 1.427 213 G CA -0.126 44.468 45.100 -0.844 0.000 1.057 213 G HN 0.180 nan 8.290 nan 0.000 0.532 214 S N -0.987 114.669 115.700 -0.073 0.000 2.455 214 S HA 0.411 4.882 4.470 0.001 0.000 0.278 214 S C -0.187 174.484 174.600 0.118 0.000 1.216 214 S CA -0.567 57.645 58.200 0.019 0.000 1.055 214 S CB -0.193 63.000 63.200 -0.013 0.000 0.939 214 S HN 0.432 nan 8.310 nan 0.000 0.494 215 V N 6.372 126.342 119.914 0.093 0.000 2.604 215 V HA 0.586 4.707 4.120 0.001 0.000 0.305 215 V C -0.204 175.909 176.094 0.032 0.000 1.043 215 V CA -1.014 61.327 62.300 0.067 0.000 0.888 215 V CB 1.742 33.621 31.823 0.094 0.000 0.995 215 V HN 0.987 nan 8.190 nan 0.000 0.429 216 N N 3.018 121.712 118.700 -0.010 0.000 3.229 216 N HA 0.691 5.432 4.740 0.001 0.000 0.315 216 N C 0.554 176.049 175.510 -0.025 0.000 1.520 216 N CA -0.251 52.797 53.050 -0.004 0.000 0.769 216 N CB 1.337 39.820 38.487 -0.005 0.000 1.766 216 N HN 0.503 nan 8.380 nan 0.000 0.618 217 A N -0.486 122.328 122.820 -0.011 0.000 2.014 217 A HA -0.002 4.319 4.320 0.001 0.000 0.218 217 A C 1.415 178.979 177.584 -0.033 0.000 1.163 217 A CA 1.399 53.427 52.037 -0.016 0.000 0.652 217 A CB -1.114 17.885 19.000 -0.001 0.000 0.808 217 A HN 0.624 nan 8.150 nan 0.000 0.449 218 S N 1.016 116.695 115.700 -0.034 0.000 2.522 218 S HA -0.087 4.384 4.470 0.001 0.000 0.227 218 S C 1.327 175.887 174.600 -0.067 0.000 0.986 218 S CA 1.029 59.204 58.200 -0.041 0.000 0.929 218 S CB -0.239 62.943 63.200 -0.029 0.000 0.769 218 S HN 0.912 nan 8.310 nan 0.000 0.529 219 N N 1.183 119.826 118.700 -0.095 0.000 2.297 219 N HA 0.307 5.047 4.740 0.001 0.000 0.208 219 N C 1.427 176.784 175.510 -0.256 0.000 1.176 219 N CA 0.594 53.555 53.050 -0.150 0.000 0.882 219 N CB -0.746 37.657 38.487 -0.140 0.000 1.134 219 N HN 0.187 nan 8.380 nan 0.000 0.489 220 A N 1.248 123.905 122.820 -0.271 0.000 1.915 220 A HA -0.070 4.251 4.320 0.001 0.000 0.220 220 A C 2.420 179.652 177.584 -0.587 0.000 1.198 220 A CA 2.824 54.544 52.037 -0.529 0.000 0.647 220 A CB -1.302 17.562 19.000 -0.226 0.000 0.825 220 A HN 0.506 nan 8.150 nan 0.000 0.456 221 A N -1.334 121.364 122.820 -0.205 0.000 1.873 221 A HA -0.130 4.190 4.320 0.001 0.000 0.215 221 A C 1.983 179.494 177.584 -0.121 0.000 1.186 221 A CA 1.646 53.638 52.037 -0.075 0.000 0.616 221 A CB -0.469 18.522 19.000 -0.016 0.000 0.823 221 A HN 0.441 nan 8.150 nan 0.000 0.442 222 E N -0.639 119.469 120.200 -0.152 0.000 2.333 222 E HA -0.120 4.231 4.350 0.001 0.000 0.198 222 E C 1.689 178.173 176.600 -0.192 0.000 1.007 222 E CA 0.497 56.816 56.400 -0.135 0.000 0.845 222 E CB -0.109 29.523 29.700 -0.114 0.000 0.766 222 E HN 0.431 nan 8.360 nan 0.000 0.507 223 L N -0.529 120.494 121.223 -0.333 0.000 2.084 223 L HA -0.033 4.308 4.340 0.001 0.000 0.202 223 L C 1.575 178.291 176.870 -0.258 0.000 1.074 223 L CA 1.302 55.874 54.840 -0.446 0.000 0.757 223 L CB -0.623 40.977 42.059 -0.765 0.000 0.918 223 L HN 0.010 nan 8.230 nan 0.000 0.444 224 F N -0.495 119.408 119.950 -0.079 0.000 2.816 224 F HA 0.175 4.703 4.527 0.001 0.000 0.302 224 F C 2.087 177.854 175.800 -0.055 0.000 1.178 224 F CA 0.361 58.325 58.000 -0.059 0.000 1.421 224 F CB -1.539 37.432 39.000 -0.048 0.000 1.114 224 F HN 0.113 nan 8.300 nan 0.000 0.573 225 A N -1.124 121.742 122.820 0.077 0.000 2.195 225 A HA 0.075 4.396 4.320 0.001 0.000 0.210 225 A C 1.115 178.707 177.584 0.014 0.000 1.165 225 A CA -0.044 52.015 52.037 0.037 0.000 0.806 225 A CB -0.203 18.799 19.000 0.004 0.000 0.847 225 A HN 0.099 nan 8.150 nan 0.000 0.482 226 Q N 0.467 120.265 119.800 -0.004 0.000 2.295 226 Q HA 0.192 4.533 4.340 0.001 0.000 0.259 226 Q C -2.024 173.988 176.000 0.020 0.000 0.976 226 Q CA -2.223 53.570 55.803 -0.017 0.000 0.923 226 Q CB 0.572 29.266 28.738 -0.073 0.000 1.185 226 Q HN 0.167 nan 8.270 nan 0.000 0.410 227 P HA -0.219 nan 4.420 nan 0.000 0.218 227 P C -0.093 177.245 177.300 0.063 0.000 1.154 227 P CA 1.573 64.695 63.100 0.037 0.000 0.872 227 P CB 0.266 31.983 31.700 0.029 0.000 0.790 228 D N -1.473 118.974 120.400 0.079 0.000 2.328 228 D HA 0.126 4.767 4.640 0.001 0.000 0.221 228 D C 0.379 176.842 176.300 0.272 0.000 1.072 228 D CA 0.204 54.293 54.000 0.147 0.000 0.850 228 D CB -0.282 40.610 40.800 0.152 0.000 0.922 228 D HN 0.234 nan 8.370 nan 0.000 0.516 229 I N 1.195 121.870 120.570 0.174 0.000 2.330 229 I HA 0.141 4.312 4.170 0.001 0.000 0.286 229 I C 0.098 176.348 176.117 0.221 0.000 1.025 229 I CA -0.416 61.024 61.300 0.233 0.000 1.197 229 I CB 1.576 39.582 38.000 0.010 0.000 1.358 229 I HN -0.190 nan 8.210 nan 0.000 0.467 230 D N 5.055 125.593 120.400 0.231 0.000 2.339 230 D HA 0.258 4.898 4.640 0.001 0.000 0.217 230 D C 0.909 177.229 176.300 0.032 0.000 1.050 230 D CA 0.446 54.509 54.000 0.105 0.000 0.856 230 D CB 1.001 41.864 40.800 0.104 0.000 0.922 230 D HN 0.789 nan 8.370 nan 0.000 0.518 231 G N -0.353 108.527 108.800 0.134 0.000 2.351 231 G HA2 0.475 4.436 3.960 0.001 0.000 0.279 231 G HA3 0.475 4.436 3.960 0.001 0.000 0.279 231 G C -1.800 173.310 174.900 0.351 0.000 1.297 231 G CA -0.200 44.932 45.100 0.053 0.000 0.886 231 G HN 0.277 nan 8.290 nan 0.000 0.493 232 A N -1.089 121.889 122.820 0.263 0.000 2.486 232 A HA 0.760 5.080 4.320 0.001 0.000 0.300 232 A C -1.464 176.232 177.584 0.187 0.000 1.048 232 A CA -0.504 51.719 52.037 0.310 0.000 0.696 232 A CB 1.878 21.132 19.000 0.424 0.000 1.278 232 A HN 2.025 nan 8.150 nan 0.000 0.405 233 L N 3.286 124.597 121.223 0.146 0.000 2.272 233 L HA 0.595 4.936 4.340 0.001 0.000 0.284 233 L C -0.807 176.147 176.870 0.140 0.000 1.045 233 L CA -0.143 54.776 54.840 0.131 0.000 0.842 233 L CB 0.753 42.870 42.059 0.097 0.000 1.224 233 L HN 0.423 nan 8.230 nan 0.000 0.430 234 V N 5.539 125.584 119.914 0.220 0.000 2.481 234 V HA 0.666 4.787 4.120 0.001 0.000 0.286 234 V C 0.952 177.170 176.094 0.206 0.000 1.042 234 V CA 0.133 62.580 62.300 0.245 0.000 0.928 234 V CB 0.760 32.833 31.823 0.417 0.000 0.986 234 V HN 0.851 nan 8.190 nan 0.000 0.462 235 G N 2.822 111.710 108.800 0.146 0.000 3.226 235 G HA2 0.303 4.264 3.960 0.001 0.000 0.190 235 G HA3 0.303 4.264 3.960 0.001 0.000 0.190 235 G C 1.357 176.295 174.900 0.063 0.000 1.988 235 G CA 0.416 45.580 45.100 0.107 0.000 0.859 235 G HN 0.925 nan 8.290 nan 0.000 0.631 236 G N 0.513 109.334 108.800 0.036 0.000 2.479 236 G HA2 0.096 4.057 3.960 0.001 0.000 0.220 236 G HA3 0.096 4.057 3.960 0.001 0.000 0.220 236 G C 1.717 176.604 174.900 -0.022 0.000 1.115 236 G CA 1.643 46.739 45.100 -0.007 0.000 0.757 236 G HN 0.800 nan 8.290 nan 0.000 0.560 237 A N 0.916 123.761 122.820 0.042 0.000 2.169 237 A HA 0.221 4.542 4.320 0.001 0.000 0.212 237 A C 2.482 180.114 177.584 0.080 0.000 1.153 237 A CA 1.484 53.567 52.037 0.078 0.000 0.756 237 A CB -0.288 18.793 19.000 0.137 0.000 0.813 237 A HN 0.582 nan 8.150 nan 0.000 0.471 238 S N -0.774 114.910 115.700 -0.027 0.000 2.555 238 S HA 0.021 4.491 4.470 0.001 0.000 0.230 238 S C 1.201 175.464 174.600 -0.562 0.000 0.978 238 S CA 0.707 58.660 58.200 -0.412 0.000 0.934 238 S CB -0.237 62.779 63.200 -0.308 0.000 0.766 238 S HN 0.217 nan 8.310 nan 0.000 0.533 239 L N 0.666 121.645 121.223 -0.407 0.000 2.477 239 L HA 0.382 4.723 4.340 0.001 0.000 0.220 239 L C 0.525 177.207 176.870 -0.312 0.000 1.106 239 L CA 0.792 55.337 54.840 -0.491 0.000 0.851 239 L CB -0.354 41.477 42.059 -0.380 0.000 0.994 239 L HN 0.200 nan 8.230 nan 0.000 0.462 240 K N -0.154 120.145 120.400 -0.168 0.000 2.389 240 K HA 0.458 4.779 4.320 0.001 0.000 0.261 240 K C 0.958 177.552 176.600 -0.010 0.000 1.014 240 K CA 0.164 56.403 56.287 -0.081 0.000 0.920 240 K CB 1.852 34.332 32.500 -0.033 0.000 1.149 240 K HN -0.111 nan 8.250 nan 0.000 0.444 241 A N 3.796 126.604 122.820 -0.021 0.000 1.869 241 A HA -0.300 4.021 4.320 0.001 0.000 0.218 241 A C 1.768 179.424 177.584 0.121 0.000 1.203 241 A CA 2.464 54.534 52.037 0.055 0.000 0.638 241 A CB -0.496 18.517 19.000 0.022 0.000 0.831 241 A HN 0.852 nan 8.150 nan 0.000 0.450 242 D N 0.528 120.968 120.400 0.067 0.000 2.126 242 D HA -0.167 4.473 4.640 0.001 0.000 0.190 242 D C 1.921 178.270 176.300 0.082 0.000 1.001 242 D CA 2.123 56.160 54.000 0.063 0.000 0.841 242 D CB -1.110 39.711 40.800 0.035 0.000 0.949 242 D HN 0.486 nan 8.370 nan 0.000 0.446 243 A N 0.040 122.914 122.820 0.089 0.000 1.877 243 A HA -0.108 4.213 4.320 0.001 0.000 0.216 243 A C 2.213 179.889 177.584 0.152 0.000 1.186 243 A CA 1.547 53.643 52.037 0.098 0.000 0.620 243 A CB -1.272 17.782 19.000 0.090 0.000 0.822 243 A HN 0.246 nan 8.150 nan 0.000 0.443 244 F N 1.039 121.001 119.950 0.020 0.000 2.065 244 F HA -0.184 4.344 4.527 0.001 0.000 0.298 244 F C 2.614 178.448 175.800 0.057 0.000 1.112 244 F CA 1.271 59.297 58.000 0.043 0.000 1.212 244 F CB -0.764 38.260 39.000 0.040 0.000 0.975 244 F HN 0.250 nan 8.300 nan 0.000 0.476 245 A N -0.134 122.737 122.820 0.084 0.000 1.978 245 A HA -0.153 4.167 4.320 0.001 0.000 0.220 245 A C 2.352 179.905 177.584 -0.052 0.000 1.170 245 A CA 2.220 54.248 52.037 -0.016 0.000 0.636 245 A CB -1.655 17.387 19.000 0.070 0.000 0.810 245 A HN 0.524 nan 8.150 nan 0.000 0.448 246 V N -1.994 117.914 119.914 -0.010 0.000 2.548 246 V HA -0.159 3.961 4.120 0.001 0.000 0.249 246 V C 2.079 178.175 176.094 0.002 0.000 1.055 246 V CA 1.917 64.217 62.300 0.000 0.000 1.065 246 V CB -0.794 31.040 31.823 0.019 0.000 0.681 246 V HN 0.281 nan 8.190 nan 0.000 0.462 247 I N 0.601 121.154 120.570 -0.028 0.000 2.264 247 I HA -0.156 4.015 4.170 0.001 0.000 0.248 247 I C 2.548 178.683 176.117 0.029 0.000 1.111 247 I CA 1.529 62.858 61.300 0.049 0.000 1.382 247 I CB -0.950 37.040 38.000 -0.017 0.000 1.060 247 I HN 0.205 nan 8.210 nan 0.000 0.418 248 V N 1.044 120.841 119.914 -0.194 0.000 2.261 248 V HA -0.284 3.837 4.120 0.001 0.000 0.246 248 V C 2.308 178.324 176.094 -0.130 0.000 1.047 248 V CA 1.973 64.137 62.300 -0.227 0.000 1.015 248 V CB -0.791 30.860 31.823 -0.287 0.000 0.642 248 V HN 0.465 nan 8.190 nan 0.000 0.446 249 K N 0.834 121.196 120.400 -0.063 0.000 2.365 249 K HA 0.048 4.369 4.320 0.001 0.000 0.199 249 K C 2.130 178.725 176.600 -0.008 0.000 1.045 249 K CA 1.167 57.431 56.287 -0.038 0.000 0.962 249 K CB -0.335 32.155 32.500 -0.016 0.000 0.759 249 K HN 0.441 nan 8.250 nan 0.000 0.469 250 A N 2.166 125.022 122.820 0.061 0.000 1.930 250 A HA -0.034 4.287 4.320 0.001 0.000 0.217 250 A C 2.488 180.174 177.584 0.169 0.000 1.175 250 A CA 1.580 53.727 52.037 0.184 0.000 0.627 250 A CB -0.567 18.618 19.000 0.308 0.000 0.815 250 A HN 0.332 nan 8.150 nan 0.000 0.443 251 A N -0.350 122.360 122.820 -0.184 0.000 1.858 251 A HA -0.182 4.139 4.320 0.001 0.000 0.216 251 A C 2.031 179.412 177.584 -0.338 0.000 1.190 251 A CA 1.774 53.380 52.037 -0.718 0.000 0.617 251 A CB -0.626 17.707 19.000 -1.110 0.000 0.827 251 A HN 0.634 nan 8.150 nan 0.000 0.443 252 E N -0.243 119.816 120.200 -0.235 0.000 2.049 252 E HA -0.197 4.153 4.350 0.001 0.000 0.198 252 E C 2.217 178.758 176.600 -0.099 0.000 1.007 252 E CA 1.244 57.546 56.400 -0.162 0.000 0.809 252 E CB -0.273 29.367 29.700 -0.099 0.000 0.749 252 E HN 0.536 nan 8.360 nan 0.000 0.450 253 A N 1.012 123.800 122.820 -0.054 0.000 1.908 253 A HA -0.151 4.170 4.320 0.001 0.000 0.218 253 A C 2.249 179.828 177.584 -0.009 0.000 1.181 253 A CA 2.073 54.101 52.037 -0.016 0.000 0.627 253 A CB -0.725 18.283 19.000 0.013 0.000 0.818 253 A HN 0.428 nan 8.150 nan 0.000 0.445 254 A N 0.428 123.249 122.820 0.003 0.000 1.838 254 A HA 0.113 4.434 4.320 0.001 0.000 0.215 254 A C 1.396 178.974 177.584 -0.010 0.000 1.273 254 A CA 1.079 53.136 52.037 0.034 0.000 0.602 254 A CB -0.465 18.623 19.000 0.147 0.000 0.934 254 A HN 0.514 nan 8.150 nan 0.000 0.461 255 K N 0.000 120.366 120.400 -0.057 0.000 2.780 255 K HA 0.000 4.321 4.320 0.001 0.000 0.191 255 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 255 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543