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 1deu_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPKSWDWRNV DGVNYASITR NQHIPQYcGS CWAHASTSAM ADRINIKRKG DATA SEQUENCE AWPSTLLSVQ NVIDcGNAGS cEGGNDLSVW DYAHQHGIPD ETcNNYQAKD DATA SEQUENCE QEcDKFNQcG TcNEFKEcHA IRNYTLWRVG DYGSLSGREK MMAEIYANGP DATA SEQUENCE IScGIMATER LANYTGGIYA EYQDTTYINH VVSVAGWGIS DGTEYWIVRN DATA SEQUENCE SWGEPWGERG WLRIVTSTYK DGKGARYNLA IEEHcTFGDP IV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.758 176.870 -0.187 0.000 1.165 1 L CA 0.000 54.679 54.840 -0.269 0.000 0.813 1 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 2 P HA 0.220 nan 4.420 nan 0.000 0.274 2 P C 0.073 177.481 177.300 0.181 0.000 1.237 2 P CA -0.337 62.726 63.100 -0.062 0.000 0.793 2 P CB 1.102 32.724 31.700 -0.129 0.000 0.977 3 K N 0.451 120.924 120.400 0.121 0.000 2.288 3 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 3 K C 1.011 177.754 176.600 0.237 0.000 1.048 3 K CA 0.904 57.292 56.287 0.169 0.000 0.956 3 K CB -0.200 32.332 32.500 0.053 0.000 0.746 3 K HN 0.581 nan 8.250 nan 0.000 0.461 4 S N -1.875 113.841 115.700 0.027 0.000 2.541 4 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 4 S C -1.995 172.326 174.600 -0.466 0.000 1.133 4 S CA -0.883 57.133 58.200 -0.308 0.000 0.876 4 S CB 1.486 64.576 63.200 -0.183 0.000 1.105 4 S HN 0.517 nan 8.310 nan 0.000 0.470 5 W N 2.407 123.032 121.300 -1.126 0.000 3.707 5 W HA 0.398 5.058 4.660 -0.000 0.000 0.294 5 W C -2.471 173.639 176.519 -0.681 0.000 1.248 5 W CA -0.303 56.467 57.345 -0.958 0.000 1.217 5 W CB 1.806 30.480 29.460 -1.310 0.000 1.306 5 W HN 0.712 nan 8.180 nan 0.000 0.532 6 D N 3.707 123.509 120.400 -0.996 0.000 2.616 6 D HA 0.174 4.814 4.640 -0.000 0.000 0.238 6 D C -0.093 175.852 176.300 -0.591 0.000 1.354 6 D CA -0.342 53.340 54.000 -0.530 0.000 0.970 6 D CB 0.573 41.188 40.800 -0.308 0.000 1.369 6 D HN 0.415 nan 8.370 nan 0.000 0.585 7 W N 2.493 123.696 121.300 -0.161 0.000 2.848 7 W HA 0.045 4.705 4.660 -0.000 0.000 0.241 7 W C 1.928 178.480 176.519 0.055 0.000 1.289 7 W CA -0.040 57.298 57.345 -0.011 0.000 1.396 7 W CB 0.300 29.852 29.460 0.154 0.000 1.138 7 W HN 0.247 nan 8.180 nan 0.000 0.677 8 R N -0.118 120.440 120.500 0.097 0.000 2.297 8 R HA 0.002 4.341 4.340 -0.000 0.000 0.197 8 R C 0.220 176.470 176.300 -0.084 0.000 0.943 8 R CA 0.460 56.548 56.100 -0.020 0.000 1.038 8 R CB -0.184 29.994 30.300 -0.204 0.000 0.957 8 R HN -0.091 nan 8.270 nan 0.000 0.484 9 N N 0.025 118.645 118.700 -0.133 0.000 2.932 9 N HA 0.046 4.786 4.740 -0.000 0.000 0.242 9 N C -2.011 173.325 175.510 -0.289 0.000 1.351 9 N CA -0.161 52.781 53.050 -0.180 0.000 0.785 9 N CB 1.305 39.682 38.487 -0.183 0.000 1.501 9 N HN -0.244 nan 8.380 nan 0.000 0.584 10 V N 3.025 122.822 119.914 -0.195 0.000 2.326 10 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 10 V C -0.180 175.858 176.094 -0.094 0.000 1.015 10 V CA -0.528 61.607 62.300 -0.275 0.000 0.823 10 V CB 1.323 33.035 31.823 -0.185 0.000 1.009 10 V HN 0.646 nan 8.190 nan 0.000 0.436 11 D N 4.381 124.708 120.400 -0.120 0.000 2.837 11 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 11 D C 1.357 177.621 176.300 -0.060 0.000 1.152 11 D CA 1.922 55.888 54.000 -0.057 0.000 0.736 11 D CB -1.169 39.632 40.800 0.001 0.000 1.084 11 D HN 1.346 nan 8.370 nan 0.000 0.429 12 G N -2.543 106.202 108.800 -0.091 0.000 2.195 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 12 G C 0.338 175.168 174.900 -0.117 0.000 0.984 12 G CA 0.187 45.232 45.100 -0.092 0.000 0.633 12 G HN 0.631 nan 8.290 nan 0.000 0.525 13 V N 1.537 121.364 119.914 -0.146 0.000 2.439 13 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 13 V C 0.493 176.389 176.094 -0.330 0.000 1.039 13 V CA -0.510 61.622 62.300 -0.280 0.000 0.913 13 V CB 1.721 33.287 31.823 -0.429 0.000 0.983 13 V HN 0.447 nan 8.190 nan 0.000 0.460 14 N N 3.227 121.747 118.700 -0.299 0.000 2.439 14 N HA 0.244 4.984 4.740 -0.000 0.000 0.249 14 N C -0.364 175.027 175.510 -0.199 0.000 1.003 14 N CA -0.406 52.541 53.050 -0.172 0.000 0.942 14 N CB 0.710 39.128 38.487 -0.116 0.000 1.115 14 N HN 0.657 nan 8.380 nan 0.000 0.505 15 Y N 2.079 122.436 120.300 0.095 0.000 2.457 15 Y HA 0.277 4.826 4.550 -0.000 0.000 0.263 15 Y C 1.144 177.086 175.900 0.070 0.000 1.164 15 Y CA -0.430 57.723 58.100 0.088 0.000 1.274 15 Y CB 0.439 38.981 38.460 0.137 0.000 1.097 15 Y HN 0.538 nan 8.280 nan 0.000 0.523 16 A N 1.239 124.193 122.820 0.223 0.000 2.404 16 A HA 0.368 4.688 4.320 -0.000 0.000 0.273 16 A C 0.661 178.335 177.584 0.149 0.000 1.144 16 A CA -0.356 51.815 52.037 0.224 0.000 0.806 16 A CB -0.223 18.936 19.000 0.265 0.000 1.080 16 A HN 0.340 nan 8.150 nan 0.000 0.509 17 S N 3.068 118.842 115.700 0.122 0.000 2.580 17 S HA 0.383 4.853 4.470 -0.000 0.000 0.266 17 S C 0.601 175.267 174.600 0.109 0.000 1.354 17 S CA -0.162 58.075 58.200 0.061 0.000 1.008 17 S CB -0.051 63.147 63.200 -0.004 0.000 0.898 17 S HN 1.138 nan 8.310 nan 0.000 0.555 18 I N -0.809 119.803 120.570 0.070 0.000 2.948 18 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 18 I C 0.220 176.420 176.117 0.139 0.000 1.226 18 I CA -0.378 60.981 61.300 0.099 0.000 1.413 18 I CB -0.363 37.673 38.000 0.060 0.000 1.352 18 I HN 0.483 nan 8.210 nan 0.000 0.597 19 T N 6.201 120.876 114.554 0.201 0.000 2.901 19 T HA 0.348 4.697 4.350 -0.000 0.000 0.301 19 T C 0.185 174.952 174.700 0.112 0.000 1.012 19 T CA -0.335 61.901 62.100 0.226 0.000 1.135 19 T CB 0.421 69.501 68.868 0.353 0.000 0.936 19 T HN 0.583 nan 8.240 nan 0.000 0.539 20 R N 2.171 122.700 120.500 0.047 0.000 2.902 20 R HA 0.569 4.909 4.340 -0.000 0.000 0.258 20 R C -0.488 175.785 176.300 -0.045 0.000 1.071 20 R CA -1.082 55.027 56.100 0.014 0.000 1.024 20 R CB 0.840 31.161 30.300 0.035 0.000 1.184 20 R HN 0.381 nan 8.270 nan 0.000 0.492 21 N N 1.311 119.975 118.700 -0.060 0.000 2.531 21 N HA 0.020 4.760 4.740 -0.000 0.000 0.268 21 N C 0.052 175.453 175.510 -0.181 0.000 1.023 21 N CA -0.325 52.672 53.050 -0.088 0.000 0.896 21 N CB 1.627 40.144 38.487 0.050 0.000 1.233 21 N HN 0.715 nan 8.380 nan 0.000 0.512 22 Q N 1.863 121.364 119.800 -0.499 0.000 2.378 22 Q HA -0.028 4.312 4.340 -0.000 0.000 0.205 22 Q C 0.064 176.075 176.000 0.020 0.000 0.954 22 Q CA 1.184 56.672 55.803 -0.525 0.000 0.901 22 Q CB -0.224 27.985 28.738 -0.881 0.000 0.981 22 Q HN 0.693 nan 8.270 nan 0.000 0.483 23 H N 0.968 120.020 119.070 -0.029 0.000 2.556 23 H HA 0.225 4.781 4.556 -0.000 0.000 0.268 23 H C 0.358 175.704 175.328 0.030 0.000 0.996 23 H CA 0.129 56.159 56.048 -0.029 0.000 1.157 23 H CB 0.109 29.841 29.762 -0.051 0.000 1.355 23 H HN 0.382 nan 8.280 nan 0.000 0.597 24 I N -3.947 116.735 120.570 0.187 0.000 2.913 24 I HA 0.275 4.445 4.170 -0.000 0.000 0.302 24 I C -2.430 173.743 176.117 0.093 0.000 1.246 24 I CA -2.492 58.875 61.300 0.112 0.000 1.010 24 I CB 2.719 40.783 38.000 0.107 0.000 1.259 24 I HN -0.332 nan 8.210 nan 0.000 0.434 25 P HA -0.023 nan 4.420 nan 0.000 0.236 25 P C -0.471 176.839 177.300 0.016 0.000 1.177 25 P CA 1.048 64.155 63.100 0.011 0.000 0.773 25 P CB 0.271 31.962 31.700 -0.016 0.000 0.878 26 Q N -1.258 118.547 119.800 0.009 0.000 2.553 26 Q HA 0.176 4.515 4.340 -0.000 0.000 0.293 26 Q C -1.075 174.963 176.000 0.063 0.000 1.038 26 Q CA -1.249 54.577 55.803 0.038 0.000 0.777 26 Q CB 0.703 29.455 28.738 0.025 0.000 1.487 26 Q HN -0.048 nan 8.270 nan 0.000 0.426 27 Y N 0.522 120.816 120.300 -0.011 0.000 2.610 27 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 27 Y C -0.693 175.246 175.900 0.065 0.000 1.201 27 Y CA 0.417 58.517 58.100 -0.000 0.000 1.465 27 Y CB 0.632 39.039 38.460 -0.089 0.000 1.283 27 Y HN 0.788 nan 8.280 nan 0.000 0.563 28 c N 5.688 123.787 118.600 -0.835 0.000 2.752 28 c HA 0.535 5.105 4.570 -0.000 0.000 0.360 28 c C 0.440 174.160 174.090 -0.616 0.000 1.081 28 c CA -0.170 55.873 56.329 -0.478 0.000 1.272 28 c CB 0.157 42.614 42.510 -0.088 0.000 1.754 28 c HN 1.141 nan 8.230 nan 0.000 0.483 29 G N 4.005 112.623 108.800 -0.303 0.000 3.458 29 G HA2 0.346 4.306 3.960 -0.000 0.000 0.256 29 G HA3 0.346 4.306 3.960 -0.000 0.000 0.256 29 G C 0.745 175.765 174.900 0.199 0.000 0.938 29 G CA 0.432 45.552 45.100 0.034 0.000 1.890 29 G HN 1.368 nan 8.290 nan 0.000 0.639 30 S N -0.806 114.892 115.700 -0.003 0.000 2.561 30 S HA -0.017 4.453 4.470 -0.000 0.000 0.245 30 S C 2.037 176.352 174.600 -0.476 0.000 1.001 30 S CA 0.091 58.115 58.200 -0.293 0.000 1.002 30 S CB -0.810 62.291 63.200 -0.165 0.000 0.805 30 S HN 0.768 nan 8.310 nan 0.000 0.458 31 C N 0.969 120.136 119.300 -0.220 0.000 2.413 31 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 31 C C 2.651 177.453 174.990 -0.313 0.000 1.265 31 C CA 0.535 59.381 59.018 -0.287 0.000 1.752 31 C CB -1.922 25.640 27.740 -0.298 0.000 1.998 31 C HN 0.889 nan 8.230 nan 0.000 0.489 32 W N 2.088 123.311 121.300 -0.127 0.000 2.374 32 W HA 0.083 4.743 4.660 -0.000 0.000 0.288 32 W C 2.142 178.577 176.519 -0.140 0.000 1.218 32 W CA 1.321 58.592 57.345 -0.125 0.000 1.245 32 W CB -1.417 27.997 29.460 -0.077 0.000 1.126 32 W HN 0.493 nan 8.180 nan 0.000 0.545 33 A N 0.641 122.774 122.820 -1.144 0.000 1.975 33 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 33 A C 1.696 178.890 177.584 -0.650 0.000 1.170 33 A CA 1.424 52.843 52.037 -1.029 0.000 0.656 33 A CB -1.072 16.981 19.000 -1.579 0.000 0.821 33 A HN 0.315 nan 8.150 nan 0.000 0.449 34 H N -0.140 118.557 119.070 -0.622 0.000 2.307 34 H HA 0.122 4.678 4.556 -0.000 0.000 0.303 34 H C 2.492 177.584 175.328 -0.392 0.000 1.073 34 H CA 1.694 57.450 56.048 -0.486 0.000 1.338 34 H CB -0.196 29.277 29.762 -0.481 0.000 1.389 34 H HN 0.470 nan 8.280 nan 0.000 0.503 35 A N 0.383 123.056 122.820 -0.244 0.000 1.883 35 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 35 A C 2.513 179.971 177.584 -0.210 0.000 1.186 35 A CA 2.300 54.200 52.037 -0.228 0.000 0.624 35 A CB -0.923 17.944 19.000 -0.222 0.000 0.822 35 A HN 0.565 nan 8.150 nan 0.000 0.444 36 S N -0.183 115.349 115.700 -0.279 0.000 2.357 36 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 36 S C 2.035 176.287 174.600 -0.579 0.000 1.031 36 S CA 1.966 59.883 58.200 -0.470 0.000 0.982 36 S CB -1.541 61.290 63.200 -0.616 0.000 0.853 36 S HN 0.805 nan 8.310 nan 0.000 0.458 37 T N -0.239 114.034 114.554 -0.467 0.000 2.867 37 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 37 T C 1.970 176.494 174.700 -0.293 0.000 1.057 37 T CA 1.399 63.261 62.100 -0.397 0.000 1.136 37 T CB -0.793 67.855 68.868 -0.367 0.000 0.874 37 T HN 0.349 nan 8.240 nan 0.000 0.466 38 S N 1.651 117.201 115.700 -0.250 0.000 2.371 38 S HA 0.194 4.664 4.470 -0.000 0.000 0.224 38 S C 2.639 177.183 174.600 -0.094 0.000 1.029 38 S CA 0.841 58.946 58.200 -0.159 0.000 0.978 38 S CB -0.765 62.349 63.200 -0.144 0.000 0.833 38 S HN 0.752 nan 8.310 nan 0.000 0.466 39 A N 1.471 124.250 122.820 -0.069 0.000 1.902 39 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 39 A C 2.123 179.773 177.584 0.109 0.000 1.181 39 A CA 1.701 53.779 52.037 0.068 0.000 0.623 39 A CB -0.622 18.510 19.000 0.219 0.000 0.818 39 A HN 0.527 nan 8.150 nan 0.000 0.443 40 M N -0.428 119.187 119.600 0.025 0.000 2.117 40 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 40 M C 2.273 178.533 176.300 -0.067 0.000 1.065 40 M CA 1.679 57.020 55.300 0.068 0.000 1.114 40 M CB -0.231 32.270 32.600 -0.164 0.000 1.361 40 M HN 0.417 nan 8.290 nan 0.000 0.408 41 A N 0.378 123.105 122.820 -0.156 0.000 1.902 41 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 41 A C 1.604 179.093 177.584 -0.159 0.000 1.181 41 A CA 2.173 54.078 52.037 -0.221 0.000 0.623 41 A CB -0.972 17.902 19.000 -0.210 0.000 0.818 41 A HN 0.569 nan 8.150 nan 0.000 0.443 42 D N -0.398 119.950 120.400 -0.086 0.000 2.117 42 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 42 D C 2.160 178.370 176.300 -0.151 0.000 0.987 42 D CA 1.180 55.144 54.000 -0.061 0.000 0.829 42 D CB -0.373 40.422 40.800 -0.010 0.000 0.961 42 D HN 0.452 nan 8.370 nan 0.000 0.460 43 R N 0.090 120.501 120.500 -0.149 0.000 2.096 43 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 43 R C 2.473 178.677 176.300 -0.159 0.000 1.127 43 R CA 0.598 56.585 56.100 -0.189 0.000 0.968 43 R CB -0.229 30.029 30.300 -0.069 0.000 0.861 43 R HN 0.271 nan 8.270 nan 0.000 0.440 44 I N 0.945 121.420 120.570 -0.157 0.000 2.252 44 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 44 I C 1.630 177.654 176.117 -0.155 0.000 1.102 44 I CA 1.361 62.543 61.300 -0.198 0.000 1.385 44 I CB -0.360 37.371 38.000 -0.448 0.000 1.064 44 I HN 0.254 nan 8.210 nan 0.000 0.414 45 N N 0.975 119.599 118.700 -0.127 0.000 2.104 45 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 45 N C 1.948 177.524 175.510 0.111 0.000 1.024 45 N CA 1.194 54.245 53.050 0.001 0.000 0.853 45 N CB -0.078 38.452 38.487 0.073 0.000 1.008 45 N HN 0.270 nan 8.380 nan 0.000 0.424 46 I N 1.420 121.962 120.570 -0.047 0.000 2.179 46 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 46 I C 2.161 178.226 176.117 -0.087 0.000 1.088 46 I CA 1.191 62.346 61.300 -0.242 0.000 1.357 46 I CB -0.178 37.426 38.000 -0.660 0.000 1.051 46 I HN 0.089 nan 8.210 nan 0.000 0.409 47 K N 0.680 121.030 120.400 -0.082 0.000 2.209 47 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 47 K C 1.718 178.340 176.600 0.037 0.000 1.048 47 K CA 1.060 57.336 56.287 -0.019 0.000 0.940 47 K CB -0.111 32.384 32.500 -0.008 0.000 0.729 47 K HN 0.342 nan 8.250 nan 0.000 0.451 48 R N 0.810 121.339 120.500 0.049 0.000 2.391 48 R HA 0.085 4.425 4.340 -0.000 0.000 0.249 48 R C -0.162 176.204 176.300 0.111 0.000 0.957 48 R CA 0.025 56.172 56.100 0.077 0.000 1.093 48 R CB 0.125 30.460 30.300 0.058 0.000 1.156 48 R HN 0.097 nan 8.270 nan 0.000 0.526 49 K N -0.363 120.129 120.400 0.153 0.000 3.020 49 K HA -0.221 4.099 4.320 -0.000 0.000 0.266 49 K C 0.630 177.353 176.600 0.206 0.000 1.067 49 K CA 0.493 56.912 56.287 0.219 0.000 0.780 49 K CB -1.758 30.831 32.500 0.150 0.000 1.220 49 K HN 0.629 nan 8.250 nan 0.000 0.483 50 G N -0.921 108.000 108.800 0.200 0.000 2.168 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 50 G C 0.289 175.226 174.900 0.062 0.000 0.997 50 G CA 0.484 45.629 45.100 0.076 0.000 0.708 50 G HN 0.903 nan 8.290 nan 0.000 0.520 51 A N -0.891 121.984 122.820 0.092 0.000 2.366 51 A HA 0.532 4.851 4.320 -0.000 0.000 0.249 51 A C 0.324 177.992 177.584 0.141 0.000 1.084 51 A CA 0.183 52.295 52.037 0.125 0.000 0.794 51 A CB 0.379 19.459 19.000 0.132 0.000 1.034 51 A HN 1.301 nan 8.150 nan 0.000 0.491 52 W N 2.246 123.564 121.300 0.030 0.000 2.181 52 W HA 0.482 5.142 4.660 -0.000 0.000 0.335 52 W C -2.250 174.301 176.519 0.054 0.000 1.310 52 W CA -0.909 56.455 57.345 0.032 0.000 1.226 52 W CB 0.187 29.663 29.460 0.027 0.000 1.155 52 W HN 0.467 nan 8.180 nan 0.000 0.565 53 P HA 0.189 nan 4.420 nan 0.000 0.284 53 P C -0.942 176.070 177.300 -0.480 0.000 1.258 53 P CA -0.659 61.646 63.100 -1.325 0.000 0.824 53 P CB 1.730 32.511 31.700 -1.532 0.000 1.038 54 S N 0.658 116.183 115.700 -0.291 0.000 2.549 54 S HA 0.228 4.698 4.470 -0.000 0.000 0.283 54 S C -0.117 174.358 174.600 -0.208 0.000 1.320 54 S CA -0.072 58.032 58.200 -0.160 0.000 1.058 54 S CB -0.491 62.669 63.200 -0.067 0.000 0.882 54 S HN 0.404 nan 8.310 nan 0.000 0.498 55 T N 5.632 120.046 114.554 -0.234 0.000 2.799 55 T HA 0.531 4.881 4.350 -0.000 0.000 0.286 55 T C -0.771 173.782 174.700 -0.245 0.000 0.973 55 T CA -0.381 61.533 62.100 -0.309 0.000 1.035 55 T CB 0.861 69.388 68.868 -0.569 0.000 0.932 55 T HN 0.502 nan 8.240 nan 0.000 0.469 56 L N 4.494 125.596 121.223 -0.203 0.000 2.439 56 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 56 L C -1.215 175.562 176.870 -0.155 0.000 0.972 56 L CA -0.566 54.177 54.840 -0.161 0.000 0.836 56 L CB 1.206 43.203 42.059 -0.103 0.000 1.255 56 L HN 0.591 nan 8.230 nan 0.000 0.404 57 L N 2.381 123.497 121.223 -0.179 0.000 2.399 57 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 57 L C 0.592 177.382 176.870 -0.133 0.000 1.089 57 L CA -0.602 54.156 54.840 -0.136 0.000 0.802 57 L CB 1.611 43.575 42.059 -0.158 0.000 1.180 57 L HN 0.652 nan 8.230 nan 0.000 0.454 58 S N 0.543 116.197 115.700 -0.077 0.000 2.498 58 S HA 0.118 4.588 4.470 -0.000 0.000 0.314 58 S C 1.054 175.579 174.600 -0.124 0.000 1.141 58 S CA -0.668 57.482 58.200 -0.084 0.000 1.087 58 S CB 0.398 63.572 63.200 -0.043 0.000 1.178 58 S HN 0.428 nan 8.310 nan 0.000 0.533 59 V N 5.187 124.962 119.914 -0.232 0.000 2.407 59 V HA -0.144 3.975 4.120 -0.000 0.000 0.248 59 V C 2.680 178.683 176.094 -0.151 0.000 1.055 59 V CA 2.039 64.129 62.300 -0.350 0.000 1.049 59 V CB -0.714 30.665 31.823 -0.740 0.000 0.662 59 V HN 0.777 nan 8.190 nan 0.000 0.455 60 Q N 0.725 120.520 119.800 -0.008 0.000 2.084 60 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 60 Q C 1.959 177.950 176.000 -0.015 0.000 0.978 60 Q CA 2.383 58.203 55.803 0.030 0.000 0.844 60 Q CB -0.665 28.092 28.738 0.031 0.000 0.898 60 Q HN 0.778 nan 8.270 nan 0.000 0.426 61 N N -1.391 117.297 118.700 -0.020 0.000 2.104 61 N HA -0.154 4.585 4.740 -0.000 0.000 0.190 61 N C 1.416 176.929 175.510 0.005 0.000 1.024 61 N CA 1.647 54.702 53.050 0.009 0.000 0.853 61 N CB -0.035 38.488 38.487 0.059 0.000 1.008 61 N HN 0.130 nan 8.380 nan 0.000 0.424 62 V N 0.854 120.764 119.914 -0.006 0.000 2.295 62 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 62 V C 2.231 178.296 176.094 -0.048 0.000 1.049 62 V CA 1.541 63.801 62.300 -0.067 0.000 1.024 62 V CB -0.517 31.262 31.823 -0.073 0.000 0.648 62 V HN 0.379 nan 8.190 nan 0.000 0.447 63 I N 0.384 120.953 120.570 -0.001 0.000 2.163 63 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 63 I C 2.248 178.402 176.117 0.060 0.000 1.085 63 I CA 1.794 63.172 61.300 0.131 0.000 1.347 63 I CB -0.504 37.551 38.000 0.092 0.000 1.044 63 I HN 0.355 nan 8.210 nan 0.000 0.408 64 D N 0.070 120.467 120.400 -0.005 0.000 2.123 64 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 64 D C 1.824 178.076 176.300 -0.081 0.000 0.976 64 D CA 1.239 55.223 54.000 -0.027 0.000 0.831 64 D CB -0.140 40.648 40.800 -0.020 0.000 0.974 64 D HN 0.389 nan 8.370 nan 0.000 0.469 65 c N -0.444 118.059 118.600 -0.160 0.000 3.336 65 c HA 0.395 4.965 4.570 -0.000 0.000 0.291 65 c C 2.177 175.890 174.090 -0.628 0.000 1.363 65 c CA -0.356 55.811 56.329 -0.270 0.000 1.737 65 c CB 0.007 42.421 42.510 -0.160 0.000 2.274 65 c HN 0.336 nan 8.230 nan 0.000 0.663 66 G N 0.791 109.119 108.800 -0.787 0.000 2.920 66 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.208 66 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.208 66 G C 0.480 175.116 174.900 -0.439 0.000 1.159 66 G CA 0.140 44.578 45.100 -1.103 0.000 0.784 66 G HN 0.707 nan 8.290 nan 0.000 0.535 67 N N -1.267 117.268 118.700 -0.275 0.000 2.710 67 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 67 N C 0.958 176.364 175.510 -0.174 0.000 1.059 67 N CA 0.395 53.343 53.050 -0.169 0.000 0.720 67 N CB -0.544 37.875 38.487 -0.114 0.000 0.983 67 N HN 0.462 nan 8.380 nan 0.000 0.544 68 A N -0.672 122.016 122.820 -0.220 0.000 2.508 68 A HA 0.689 5.008 4.320 -0.000 0.000 0.250 68 A C 1.086 178.169 177.584 -0.835 0.000 1.208 68 A CA 0.738 52.574 52.037 -0.335 0.000 0.960 68 A CB 0.581 19.515 19.000 -0.111 0.000 1.099 68 A HN 0.768 nan 8.150 nan 0.000 0.542 69 G N -1.055 107.348 108.800 -0.660 0.000 2.346 69 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 69 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 69 G C -0.346 174.426 174.900 -0.213 0.000 1.294 69 G CA 0.286 44.908 45.100 -0.796 0.000 0.962 69 G HN 1.508 nan 8.290 nan 0.000 0.508 70 S N -2.691 113.016 115.700 0.010 0.000 2.973 70 S HA 0.529 4.999 4.470 -0.000 0.000 0.317 70 S C 0.807 175.633 174.600 0.377 0.000 1.196 70 S CA 0.304 58.649 58.200 0.242 0.000 0.894 70 S CB 1.192 64.445 63.200 0.088 0.000 1.292 70 S HN 1.472 nan 8.310 nan 0.000 0.614 71 c N 1.010 119.751 118.600 0.235 0.000 2.539 71 c HA 0.295 4.864 4.570 -0.000 0.000 0.271 71 c C 1.456 175.671 174.090 0.209 0.000 1.412 71 c CA 0.487 56.934 56.329 0.197 0.000 1.729 71 c CB -2.013 40.560 42.510 0.106 0.000 1.739 71 c HN 0.833 nan 8.230 nan 0.000 0.570 72 E N 0.154 120.470 120.200 0.193 0.000 2.498 72 E HA 0.380 4.730 4.350 -0.000 0.000 0.203 72 E C 0.792 177.483 176.600 0.152 0.000 1.013 72 E CA 0.443 56.945 56.400 0.170 0.000 0.927 72 E CB 0.520 30.280 29.700 0.101 0.000 1.012 72 E HN 0.499 nan 8.360 nan 0.000 0.482 73 G N -1.229 107.674 108.800 0.172 0.000 2.316 73 G HA2 0.429 4.389 3.960 -0.000 0.000 0.468 73 G HA3 0.429 4.389 3.960 -0.000 0.000 0.468 73 G C -0.285 174.377 174.900 -0.397 0.000 1.523 73 G CA -0.597 44.538 45.100 0.059 0.000 0.972 73 G HN 0.343 nan 8.290 nan 0.000 0.667 74 G N -0.331 107.951 108.800 -0.862 0.000 2.619 74 G HA2 0.710 4.670 3.960 -0.000 0.000 0.305 74 G HA3 0.710 4.670 3.960 -0.000 0.000 0.305 74 G C -1.678 172.758 174.900 -0.773 0.000 1.330 74 G CA -0.227 43.869 45.100 -1.673 0.000 0.789 74 G HN 1.037 nan 8.290 nan 0.000 0.487 75 N N 0.178 118.517 118.700 -0.601 0.000 2.352 75 N HA 0.186 4.926 4.740 -0.000 0.000 0.291 75 N C 0.152 175.723 175.510 0.100 0.000 1.040 75 N CA -0.295 52.683 53.050 -0.120 0.000 0.864 75 N CB 2.279 40.691 38.487 -0.126 0.000 1.440 75 N HN 0.552 nan 8.380 nan 0.000 0.483 76 D N 3.233 123.753 120.400 0.200 0.000 2.178 76 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 76 D C 1.798 178.221 176.300 0.204 0.000 0.980 76 D CA 0.501 54.613 54.000 0.186 0.000 0.842 76 D CB 0.084 40.986 40.800 0.170 0.000 0.948 76 D HN 0.422 nan 8.370 nan 0.000 0.472 77 L N 1.174 122.561 121.223 0.274 0.000 2.083 77 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 77 L C 2.155 179.164 176.870 0.231 0.000 1.083 77 L CA 1.501 56.549 54.840 0.347 0.000 0.752 77 L CB -0.714 41.516 42.059 0.284 0.000 0.899 77 L HN -0.094 nan 8.230 nan 0.000 0.433 78 S N -1.310 114.464 115.700 0.123 0.000 2.419 78 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 78 S C 1.951 176.593 174.600 0.069 0.000 1.016 78 S CA 1.247 59.485 58.200 0.063 0.000 0.974 78 S CB -0.376 62.810 63.200 -0.023 0.000 0.786 78 S HN 0.354 nan 8.310 nan 0.000 0.492 79 V N 0.033 119.985 119.914 0.064 0.000 2.379 79 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 79 V C 1.849 177.913 176.094 -0.049 0.000 1.044 79 V CA 1.303 63.615 62.300 0.020 0.000 1.036 79 V CB -0.783 30.973 31.823 -0.112 0.000 0.664 79 V HN 0.603 nan 8.190 nan 0.000 0.453 80 W N 0.246 121.497 121.300 -0.080 0.000 2.374 80 W HA -0.160 4.500 4.660 -0.000 0.000 0.288 80 W C 2.372 178.548 176.519 -0.572 0.000 1.218 80 W CA 1.193 58.380 57.345 -0.263 0.000 1.245 80 W CB -0.332 28.967 29.460 -0.267 0.000 1.126 80 W HN 0.265 nan 8.180 nan 0.000 0.545 81 D N -0.606 119.569 120.400 -0.375 0.000 2.117 81 D HA -0.273 4.367 4.640 -0.000 0.000 0.198 81 D C 1.884 178.178 176.300 -0.011 0.000 0.982 81 D CA 1.298 55.054 54.000 -0.407 0.000 0.828 81 D CB -0.584 40.167 40.800 -0.082 0.000 0.967 81 D HN 0.163 nan 8.370 nan 0.000 0.464 82 Y N 1.122 121.389 120.300 -0.054 0.000 2.165 82 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 82 Y C 2.113 178.049 175.900 0.060 0.000 1.155 82 Y CA 1.901 60.011 58.100 0.016 0.000 1.164 82 Y CB -0.769 37.696 38.460 0.009 0.000 0.978 82 Y HN 0.013 nan 8.280 nan 0.000 0.513 83 A N -0.897 121.897 122.820 -0.044 0.000 1.930 83 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 83 A C 2.083 179.650 177.584 -0.028 0.000 1.175 83 A CA 1.841 53.824 52.037 -0.089 0.000 0.627 83 A CB -1.211 17.811 19.000 0.036 0.000 0.815 83 A HN 0.720 nan 8.150 nan 0.000 0.443 84 H N -0.432 118.587 119.070 -0.085 0.000 2.299 84 H HA -0.052 4.504 4.556 -0.000 0.000 0.302 84 H C 2.137 177.458 175.328 -0.012 0.000 1.078 84 H CA 2.256 58.285 56.048 -0.031 0.000 1.323 84 H CB -0.113 29.621 29.762 -0.046 0.000 1.381 84 H HN 0.537 nan 8.280 nan 0.000 0.498 85 Q N -1.901 117.878 119.800 -0.035 0.000 2.137 85 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 85 Q C 1.607 177.579 176.000 -0.046 0.000 0.960 85 Q CA 1.549 57.322 55.803 -0.051 0.000 0.847 85 Q CB 0.242 29.039 28.738 0.099 0.000 0.915 85 Q HN 0.626 nan 8.270 nan 0.000 0.448 86 H N -1.421 117.532 119.070 -0.195 0.000 2.326 86 H HA 0.319 4.875 4.556 -0.000 0.000 0.272 86 H C 0.127 175.256 175.328 -0.331 0.000 0.949 86 H CA 0.961 56.859 56.048 -0.250 0.000 1.175 86 H CB 1.232 30.845 29.762 -0.247 0.000 1.462 86 H HN 0.230 nan 8.280 nan 0.000 0.514 87 G N 0.154 108.701 108.800 -0.422 0.000 2.515 87 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 87 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 87 G C -1.298 173.416 174.900 -0.309 0.000 1.274 87 G CA -0.293 44.606 45.100 -0.335 0.000 0.874 87 G HN 0.332 nan 8.290 nan 0.000 0.631 88 I N 2.332 122.858 120.570 -0.074 0.000 2.498 88 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 88 I C -1.940 174.295 176.117 0.197 0.000 1.032 88 I CA -2.188 59.154 61.300 0.069 0.000 1.073 88 I CB 2.858 40.898 38.000 0.067 0.000 1.251 88 I HN 0.424 nan 8.210 nan 0.000 0.426 89 P HA 0.166 nan 4.420 nan 0.000 0.279 89 P C -0.971 176.445 177.300 0.194 0.000 1.276 89 P CA -0.355 62.887 63.100 0.237 0.000 0.801 89 P CB 0.929 32.744 31.700 0.191 0.000 1.127 90 D N -0.828 119.686 120.400 0.191 0.000 2.400 90 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 90 D C 1.444 177.751 176.300 0.011 0.000 1.157 90 D CA 0.176 54.244 54.000 0.114 0.000 0.889 90 D CB 0.535 41.405 40.800 0.116 0.000 1.199 90 D HN 0.328 nan 8.370 nan 0.000 0.436 91 E N 0.672 120.858 120.200 -0.023 0.000 2.130 91 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 91 E C 1.540 178.113 176.600 -0.046 0.000 0.998 91 E CA 2.194 58.568 56.400 -0.045 0.000 0.806 91 E CB -0.415 29.256 29.700 -0.049 0.000 0.738 91 E HN 0.601 nan 8.360 nan 0.000 0.459 92 T N -2.599 111.933 114.554 -0.037 0.000 3.155 92 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 92 T C 1.955 176.593 174.700 -0.103 0.000 1.160 92 T CA 0.855 62.926 62.100 -0.049 0.000 1.075 92 T CB -0.863 67.992 68.868 -0.022 0.000 0.921 92 T HN 0.219 nan 8.240 nan 0.000 0.533 93 c N 1.289 119.807 118.600 -0.137 0.000 2.485 93 c HA 0.343 4.913 4.570 -0.000 0.000 0.277 93 c C 0.969 174.889 174.090 -0.282 0.000 1.376 93 c CA -0.043 56.132 56.329 -0.257 0.000 1.759 93 c CB -0.967 41.350 42.510 -0.322 0.000 1.970 93 c HN 0.723 nan 8.230 nan 0.000 0.509 94 N N 1.096 119.686 118.700 -0.183 0.000 3.049 94 N HA 0.087 4.827 4.740 -0.000 0.000 0.241 94 N C -1.906 173.562 175.510 -0.070 0.000 1.323 94 N CA -0.059 52.896 53.050 -0.158 0.000 0.824 94 N CB 0.006 38.398 38.487 -0.159 0.000 1.557 94 N HN 0.136 nan 8.380 nan 0.000 0.612 95 N N 1.608 120.281 118.700 -0.045 0.000 2.454 95 N HA -0.033 4.706 4.740 -0.000 0.000 0.254 95 N C -0.223 175.317 175.510 0.050 0.000 1.228 95 N CA 0.167 53.223 53.050 0.009 0.000 0.900 95 N CB 0.272 38.767 38.487 0.014 0.000 1.089 95 N HN 0.432 nan 8.380 nan 0.000 0.449 96 Y N 1.324 121.592 120.300 -0.053 0.000 2.810 96 Y HA -0.134 4.416 4.550 -0.000 0.000 0.332 96 Y C 1.110 176.999 175.900 -0.017 0.000 1.243 96 Y CA 0.945 59.018 58.100 -0.046 0.000 1.537 96 Y CB 0.297 38.740 38.460 -0.029 0.000 1.265 96 Y HN 0.522 nan 8.280 nan 0.000 0.572 97 Q N 4.937 124.390 119.800 -0.578 0.000 2.164 97 Q HA 0.366 4.706 4.340 -0.000 0.000 0.226 97 Q C 0.600 176.222 176.000 -0.630 0.000 0.813 97 Q CA 0.263 55.786 55.803 -0.466 0.000 0.978 97 Q CB 0.717 29.327 28.738 -0.213 0.000 1.149 97 Q HN 0.897 nan 8.270 nan 0.000 0.489 98 A N 2.307 124.378 122.820 -1.249 0.000 2.687 98 A HA -0.268 4.052 4.320 -0.000 0.000 0.299 98 A C 0.052 177.479 177.584 -0.261 0.000 1.497 98 A CA 1.761 53.369 52.037 -0.715 0.000 0.751 98 A CB -1.925 16.817 19.000 -0.430 0.000 1.048 98 A HN 0.452 nan 8.150 nan 0.000 0.464 99 K N -1.431 118.855 120.400 -0.190 0.000 2.615 99 K HA 0.609 4.929 4.320 -0.000 0.000 0.291 99 K C -1.708 174.877 176.600 -0.025 0.000 1.017 99 K CA -1.029 55.215 56.287 -0.072 0.000 0.882 99 K CB 0.868 33.326 32.500 -0.071 0.000 1.522 99 K HN -0.013 nan 8.250 nan 0.000 0.412 100 D N 1.468 121.873 120.400 0.008 0.000 2.304 100 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 100 D C -0.520 175.784 176.300 0.007 0.000 1.089 100 D CA 0.072 54.086 54.000 0.024 0.000 0.910 100 D CB 1.346 42.166 40.800 0.033 0.000 1.199 100 D HN 0.383 nan 8.370 nan 0.000 0.426 101 Q N 0.295 120.100 119.800 0.009 0.000 2.456 101 Q HA 0.282 4.621 4.340 -0.000 0.000 0.284 101 Q C -0.928 175.077 176.000 0.008 0.000 1.061 101 Q CA -0.940 54.868 55.803 0.008 0.000 0.799 101 Q CB 2.328 31.072 28.738 0.011 0.000 1.445 101 Q HN 0.263 nan 8.270 nan 0.000 0.411 102 E N 0.302 120.509 120.200 0.012 0.000 2.392 102 E HA 0.023 4.373 4.350 -0.000 0.000 0.264 102 E C -0.787 175.822 176.600 0.014 0.000 1.024 102 E CA 0.020 56.426 56.400 0.010 0.000 0.903 102 E CB 0.803 30.512 29.700 0.014 0.000 0.963 102 E HN 0.609 nan 8.360 nan 0.000 0.432 103 c N 6.738 125.340 118.600 0.003 0.000 3.057 103 c HA 0.263 4.833 4.570 -0.000 0.000 0.563 103 c C -0.621 173.482 174.090 0.022 0.000 1.129 103 c CA -0.593 55.736 56.329 0.001 0.000 1.284 103 c CB -2.568 39.926 42.510 -0.026 0.000 1.532 103 c HN 0.685 nan 8.230 nan 0.000 0.631 104 D N 0.718 121.144 120.400 0.044 0.000 2.423 104 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 104 D C 0.958 177.307 176.300 0.082 0.000 1.174 104 D CA -0.657 53.381 54.000 0.064 0.000 1.008 104 D CB 0.676 41.521 40.800 0.075 0.000 1.101 104 D HN 0.279 nan 8.370 nan 0.000 0.516 105 K N -0.767 119.692 120.400 0.098 0.000 2.103 105 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 105 K C 1.760 178.416 176.600 0.092 0.000 1.048 105 K CA 1.096 57.446 56.287 0.106 0.000 0.930 105 K CB -0.423 32.148 32.500 0.118 0.000 0.716 105 K HN 0.387 nan 8.250 nan 0.000 0.444 106 F N 2.763 122.708 119.950 -0.008 0.000 2.102 106 F HA -0.167 4.359 4.527 -0.000 0.000 0.298 106 F C 1.650 177.411 175.800 -0.065 0.000 1.105 106 F CA 1.439 59.413 58.000 -0.043 0.000 1.239 106 F CB -0.158 38.816 39.000 -0.044 0.000 0.991 106 F HN 0.010 nan 8.300 nan 0.000 0.474 107 N N 0.324 119.030 118.700 0.009 0.000 2.453 107 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 107 N C 1.669 177.093 175.510 -0.144 0.000 1.041 107 N CA 0.884 53.885 53.050 -0.083 0.000 0.900 107 N CB -0.328 38.182 38.487 0.039 0.000 0.961 107 N HN 0.544 nan 8.380 nan 0.000 0.443 108 Q N -0.926 118.806 119.800 -0.113 0.000 2.049 108 Q HA 0.070 4.410 4.340 -0.000 0.000 0.198 108 Q C 0.026 175.839 176.000 -0.312 0.000 0.971 108 Q CA 0.700 56.454 55.803 -0.082 0.000 0.833 108 Q CB 0.409 29.183 28.738 0.060 0.000 0.896 108 Q HN 0.232 nan 8.270 nan 0.000 0.434 109 c N -0.572 117.753 118.600 -0.458 0.000 3.094 109 c HA 0.702 5.272 4.570 -0.000 0.000 0.414 109 c C -0.594 173.152 174.090 -0.572 0.000 0.993 109 c CA -0.271 55.653 56.329 -0.676 0.000 1.217 109 c CB 0.890 42.595 42.510 -1.341 0.000 1.603 109 c HN 0.524 nan 8.230 nan 0.000 0.564 110 G N 2.533 110.913 108.800 -0.701 0.000 2.550 110 G HA2 0.816 4.776 3.960 -0.000 0.000 0.293 110 G HA3 0.816 4.776 3.960 -0.000 0.000 0.293 110 G C -1.202 173.337 174.900 -0.602 0.000 1.402 110 G CA 0.213 44.853 45.100 -0.765 0.000 0.784 110 G HN 1.009 nan 8.290 nan 0.000 0.482 111 T N -1.882 112.471 114.554 -0.336 0.000 2.830 111 T HA 0.460 4.810 4.350 -0.000 0.000 0.322 111 T C -1.586 173.114 174.700 -0.001 0.000 1.501 111 T CA -0.286 61.732 62.100 -0.137 0.000 1.036 111 T CB 1.063 69.832 68.868 -0.165 0.000 1.379 111 T HN 0.939 nan 8.240 nan 0.000 0.493 112 c N 3.950 122.591 118.600 0.069 0.000 2.258 112 c HA 0.415 4.985 4.570 -0.000 0.000 0.321 112 c C 1.841 175.975 174.090 0.074 0.000 1.168 112 c CA -0.743 55.627 56.329 0.068 0.000 1.531 112 c CB -1.266 41.273 42.510 0.049 0.000 2.095 112 c HN 1.004 nan 8.230 nan 0.000 0.449 113 N N 1.237 120.005 118.700 0.114 0.000 2.166 113 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 113 N C 0.402 175.973 175.510 0.103 0.000 1.019 113 N CA 1.017 54.141 53.050 0.124 0.000 0.856 113 N CB 0.360 38.949 38.487 0.169 0.000 0.993 113 N HN 0.762 nan 8.380 nan 0.000 0.426 114 E N -0.709 119.552 120.200 0.101 0.000 2.445 114 E HA 0.191 4.541 4.350 -0.000 0.000 0.273 114 E C -1.301 175.376 176.600 0.128 0.000 0.961 114 E CA -0.951 55.519 56.400 0.117 0.000 0.807 114 E CB 1.234 31.001 29.700 0.112 0.000 1.362 114 E HN -0.064 nan 8.360 nan 0.000 0.453 115 F N 2.373 122.335 119.950 0.020 0.000 2.593 115 F HA -0.016 4.511 4.527 -0.000 0.000 0.393 115 F C 0.594 176.395 175.800 0.003 0.000 1.037 115 F CA 0.461 58.467 58.000 0.010 0.000 1.195 115 F CB -0.020 38.984 39.000 0.007 0.000 1.034 115 F HN 0.470 nan 8.300 nan 0.000 0.552 116 K N 2.574 122.585 120.400 -0.648 0.000 3.016 116 K HA -0.289 4.030 4.320 -0.000 0.000 0.262 116 K C -0.506 175.944 176.600 -0.250 0.000 1.043 116 K CA 1.223 57.177 56.287 -0.555 0.000 0.761 116 K CB -1.053 30.962 32.500 -0.809 0.000 1.230 116 K HN 0.649 nan 8.250 nan 0.000 0.485 117 E N 0.828 120.951 120.200 -0.129 0.000 2.593 117 E HA 0.238 4.588 4.350 -0.000 0.000 0.232 117 E C -1.167 175.436 176.600 0.006 0.000 1.026 117 E CA -0.472 55.908 56.400 -0.034 0.000 0.772 117 E CB 0.589 30.308 29.700 0.031 0.000 1.310 117 E HN 0.298 nan 8.360 nan 0.000 0.413 118 c N 2.819 121.390 118.600 -0.049 0.000 2.529 118 c HA 0.843 5.413 4.570 -0.000 0.000 0.329 118 c C -0.685 173.456 174.090 0.085 0.000 1.194 118 c CA -0.801 55.507 56.329 -0.036 0.000 1.779 118 c CB 0.326 42.633 42.510 -0.338 0.000 2.322 118 c HN 0.917 nan 8.230 nan 0.000 0.500 119 H N -0.785 118.405 119.070 0.199 0.000 3.046 119 H HA 0.729 5.285 4.556 -0.000 0.000 0.363 119 H C -0.649 174.870 175.328 0.319 0.000 1.203 119 H CA -0.389 55.780 56.048 0.201 0.000 1.169 119 H CB 0.636 30.462 29.762 0.107 0.000 1.851 119 H HN 0.863 nan 8.280 nan 0.000 0.546 120 A N 2.721 125.753 122.820 0.354 0.000 2.407 120 A HA 0.478 4.797 4.320 -0.000 0.000 0.248 120 A C -0.167 177.543 177.584 0.210 0.000 1.082 120 A CA -0.586 51.570 52.037 0.198 0.000 0.785 120 A CB -0.047 19.067 19.000 0.189 0.000 1.020 120 A HN 0.667 nan 8.150 nan 0.000 0.489 121 I N 2.229 122.839 120.570 0.067 0.000 2.321 121 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 121 I C 1.207 177.469 176.117 0.243 0.000 0.998 121 I CA -0.301 61.087 61.300 0.146 0.000 1.227 121 I CB 1.524 39.544 38.000 0.033 0.000 1.368 121 I HN 0.861 nan 8.210 nan 0.000 0.466 122 R N 3.386 124.019 120.500 0.223 0.000 2.062 122 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 122 R C 0.030 176.415 176.300 0.141 0.000 1.128 122 R CA 0.895 57.107 56.100 0.187 0.000 0.960 122 R CB -0.047 30.314 30.300 0.101 0.000 0.855 122 R HN 0.570 nan 8.270 nan 0.000 0.432 123 N N 0.502 119.275 118.700 0.122 0.000 2.446 123 N HA 0.210 4.950 4.740 -0.000 0.000 0.265 123 N C -1.292 174.265 175.510 0.078 0.000 0.975 123 N CA -0.308 52.731 53.050 -0.018 0.000 0.928 123 N CB 1.650 40.119 38.487 -0.030 0.000 1.160 123 N HN 0.097 nan 8.380 nan 0.000 0.495 124 Y N -2.236 118.025 120.300 -0.064 0.000 2.609 124 Y HA 0.435 4.985 4.550 -0.000 0.000 0.336 124 Y C -0.257 175.561 175.900 -0.137 0.000 1.129 124 Y CA -1.211 56.842 58.100 -0.079 0.000 1.040 124 Y CB 0.427 38.854 38.460 -0.056 0.000 1.310 124 Y HN 0.078 nan 8.280 nan 0.000 0.460 125 T N 3.520 118.052 114.554 -0.037 0.000 2.916 125 T HA 0.366 4.716 4.350 -0.000 0.000 0.303 125 T C -0.481 174.079 174.700 -0.233 0.000 1.025 125 T CA 0.160 62.105 62.100 -0.258 0.000 1.142 125 T CB -0.023 68.628 68.868 -0.362 0.000 0.947 125 T HN 0.516 nan 8.240 nan 0.000 0.544 126 L N 3.631 124.612 121.223 -0.402 0.000 2.372 126 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 126 L C -0.843 175.820 176.870 -0.345 0.000 0.989 126 L CA -0.855 53.811 54.840 -0.290 0.000 0.841 126 L CB 1.275 43.115 42.059 -0.366 0.000 1.225 126 L HN 0.726 nan 8.230 nan 0.000 0.414 127 W N 4.398 125.637 121.300 -0.100 0.000 2.345 127 W HA 0.398 5.058 4.660 -0.000 0.000 0.308 127 W C 0.471 176.931 176.519 -0.099 0.000 1.273 127 W CA -0.421 56.873 57.345 -0.086 0.000 1.243 127 W CB 0.547 29.970 29.460 -0.062 0.000 1.260 127 W HN 0.278 nan 8.180 nan 0.000 0.509 128 R N 1.993 122.556 120.500 0.106 0.000 2.856 128 R HA 0.727 5.067 4.340 -0.000 0.000 0.258 128 R C -0.507 175.871 176.300 0.130 0.000 1.066 128 R CA -1.161 54.966 56.100 0.044 0.000 1.045 128 R CB 1.202 31.470 30.300 -0.053 0.000 1.178 128 R HN 0.413 nan 8.270 nan 0.000 0.499 129 V N -2.412 117.591 119.914 0.148 0.000 2.962 129 V HA 0.778 4.898 4.120 -0.000 0.000 0.313 129 V C 0.323 176.586 176.094 0.282 0.000 1.099 129 V CA -0.500 61.931 62.300 0.218 0.000 0.971 129 V CB 1.801 33.799 31.823 0.292 0.000 1.028 129 V HN 0.816 nan 8.190 nan 0.000 0.430 130 G N 1.496 110.446 108.800 0.250 0.000 2.722 130 G HA2 0.211 4.171 3.960 -0.000 0.000 0.201 130 G HA3 0.211 4.171 3.960 -0.000 0.000 0.201 130 G C -0.137 174.935 174.900 0.286 0.000 1.926 130 G CA 0.033 45.310 45.100 0.295 0.000 0.872 130 G HN 0.764 nan 8.290 nan 0.000 0.581 131 D N 0.382 120.867 120.400 0.141 0.000 2.423 131 D HA 0.455 5.095 4.640 -0.000 0.000 0.238 131 D C -0.527 175.802 176.300 0.048 0.000 1.142 131 D CA 0.651 54.677 54.000 0.044 0.000 0.884 131 D CB 0.908 41.734 40.800 0.044 0.000 1.199 131 D HN 0.404 nan 8.370 nan 0.000 0.438 132 Y N -1.583 118.546 120.300 -0.286 0.000 2.641 132 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 132 Y C -0.373 175.068 175.900 -0.765 0.000 1.174 132 Y CA -0.900 56.837 58.100 -0.606 0.000 1.057 132 Y CB 1.093 39.304 38.460 -0.415 0.000 1.322 132 Y HN 0.544 nan 8.280 nan 0.000 0.457 133 G N 0.578 108.566 108.800 -1.352 0.000 2.348 133 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 133 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 133 G C -1.825 172.549 174.900 -0.877 0.000 1.258 133 G CA -0.628 43.874 45.100 -0.997 0.000 0.868 133 G HN 0.810 nan 8.290 nan 0.000 0.488 134 S N -1.134 114.353 115.700 -0.355 0.000 2.634 134 S HA 0.893 5.363 4.470 -0.000 0.000 0.296 134 S C -0.979 173.626 174.600 0.009 0.000 1.104 134 S CA -0.447 57.629 58.200 -0.207 0.000 0.920 134 S CB 1.744 64.807 63.200 -0.228 0.000 1.111 134 S HN 1.471 nan 8.310 nan 0.000 0.493 135 L N -0.942 120.250 121.223 -0.051 0.000 2.600 135 L HA 1.011 5.351 4.340 -0.000 0.000 0.257 135 L C -0.769 176.063 176.870 -0.063 0.000 1.048 135 L CA -0.683 54.150 54.840 -0.011 0.000 0.869 135 L CB 1.545 43.617 42.059 0.022 0.000 1.482 135 L HN 0.742 nan 8.230 nan 0.000 0.408 136 S N -1.325 114.362 115.700 -0.023 0.000 2.570 136 S HA 0.961 5.431 4.470 -0.000 0.000 0.270 136 S C -0.203 174.400 174.600 0.005 0.000 1.149 136 S CA -0.198 57.997 58.200 -0.007 0.000 0.837 136 S CB 1.149 64.369 63.200 0.034 0.000 1.124 136 S HN 2.681 nan 8.310 nan 0.000 0.465 137 G N 1.260 110.072 108.800 0.020 0.000 2.719 137 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.686 137 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.686 137 G C 0.068 175.012 174.900 0.072 0.000 1.201 137 G CA 0.008 45.138 45.100 0.048 0.000 0.768 137 G HN 1.075 nan 8.290 nan 0.000 0.629 138 R N 0.382 120.972 120.500 0.150 0.000 2.094 138 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 138 R C 2.260 178.627 176.300 0.111 0.000 1.137 138 R CA 2.150 58.410 56.100 0.267 0.000 0.943 138 R CB -0.285 30.128 30.300 0.188 0.000 0.850 138 R HN 0.633 nan 8.270 nan 0.000 0.433 139 E N 0.938 121.143 120.200 0.009 0.000 2.058 139 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 139 E C 1.750 178.321 176.600 -0.049 0.000 0.997 139 E CA 1.663 58.030 56.400 -0.054 0.000 0.801 139 E CB 0.025 29.695 29.700 -0.049 0.000 0.746 139 E HN 0.400 nan 8.360 nan 0.000 0.450 140 K N -0.333 120.048 120.400 -0.030 0.000 2.148 140 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 140 K C 2.405 178.973 176.600 -0.054 0.000 1.050 140 K CA 1.218 57.475 56.287 -0.051 0.000 0.942 140 K CB -0.130 32.340 32.500 -0.050 0.000 0.724 140 K HN 0.159 nan 8.250 nan 0.000 0.446 141 M N 0.316 119.900 119.600 -0.027 0.000 2.086 141 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 141 M C 2.322 178.662 176.300 0.067 0.000 1.067 141 M CA 1.747 57.029 55.300 -0.031 0.000 1.116 141 M CB -0.268 32.238 32.600 -0.156 0.000 1.348 141 M HN 0.150 nan 8.290 nan 0.000 0.407 142 M N -0.328 119.285 119.600 0.022 0.000 2.086 142 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 142 M C 2.477 178.832 176.300 0.092 0.000 1.067 142 M CA 1.829 57.026 55.300 -0.172 0.000 1.116 142 M CB -0.646 31.511 32.600 -0.740 0.000 1.348 142 M HN 0.386 nan 8.290 nan 0.000 0.407 143 A N -0.028 122.802 122.820 0.016 0.000 1.902 143 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 143 A C 1.948 179.567 177.584 0.058 0.000 1.181 143 A CA 2.146 54.217 52.037 0.057 0.000 0.623 143 A CB -0.649 18.341 19.000 -0.017 0.000 0.818 143 A HN 0.473 nan 8.150 nan 0.000 0.443 144 E N 0.262 120.449 120.200 -0.021 0.000 2.072 144 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 144 E C 1.712 178.334 176.600 0.036 0.000 0.982 144 E CA 1.318 57.647 56.400 -0.119 0.000 0.803 144 E CB -0.386 29.131 29.700 -0.305 0.000 0.755 144 E HN 0.625 nan 8.360 nan 0.000 0.453 145 I N -0.047 120.652 120.570 0.215 0.000 2.142 145 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 145 I C 2.201 178.662 176.117 0.574 0.000 1.078 145 I CA 1.420 62.986 61.300 0.443 0.000 1.343 145 I CB -0.470 37.928 38.000 0.663 0.000 1.046 145 I HN 0.210 nan 8.210 nan 0.000 0.405 146 Y N 1.789 122.244 120.300 0.258 0.000 2.128 146 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 146 Y C 2.435 178.316 175.900 -0.032 0.000 1.154 146 Y CA 1.503 59.486 58.100 -0.195 0.000 1.149 146 Y CB -0.448 37.844 38.460 -0.278 0.000 0.976 146 Y HN 0.118 nan 8.280 nan 0.000 0.505 147 A N -0.092 122.656 122.820 -0.121 0.000 1.898 147 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 147 A C 1.612 179.140 177.584 -0.093 0.000 1.183 147 A CA 1.552 53.465 52.037 -0.207 0.000 0.622 147 A CB -0.283 18.650 19.000 -0.113 0.000 0.824 147 A HN 0.590 nan 8.150 nan 0.000 0.444 148 N N -1.000 117.673 118.700 -0.045 0.000 2.160 148 N HA 0.340 5.080 4.740 -0.000 0.000 0.226 148 N C 0.519 175.910 175.510 -0.199 0.000 1.256 148 N CA 0.878 53.861 53.050 -0.111 0.000 0.890 148 N CB 1.289 39.699 38.487 -0.129 0.000 1.116 148 N HN 0.625 nan 8.380 nan 0.000 0.517 149 G N 1.592 110.286 108.800 -0.176 0.000 2.592 149 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.684 149 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.684 149 G C -3.176 171.645 174.900 -0.131 0.000 1.291 149 G CA -1.169 43.588 45.100 -0.571 0.000 0.891 149 G HN -0.091 nan 8.290 nan 0.000 0.544 150 P HA 0.368 nan 4.420 nan 0.000 0.266 150 P C 0.443 177.830 177.300 0.145 0.000 1.193 150 P CA 0.270 63.454 63.100 0.139 0.000 0.770 150 P CB 0.334 32.115 31.700 0.134 0.000 0.836 151 I N -1.908 118.765 120.570 0.172 0.000 3.133 151 I HA 0.686 4.856 4.170 -0.000 0.000 0.311 151 I C -0.416 175.807 176.117 0.176 0.000 1.072 151 I CA -1.066 60.346 61.300 0.186 0.000 1.015 151 I CB 2.222 40.296 38.000 0.123 0.000 1.233 151 I HN 0.104 nan 8.210 nan 0.000 0.473 152 S N 1.481 117.322 115.700 0.235 0.000 2.456 152 S HA 0.657 5.127 4.470 -0.000 0.000 0.316 152 S C -0.841 173.813 174.600 0.090 0.000 1.089 152 S CA -0.365 57.932 58.200 0.162 0.000 1.101 152 S CB 0.308 63.673 63.200 0.276 0.000 0.995 152 S HN 0.681 nan 8.310 nan 0.000 0.468 153 c N 3.527 122.128 118.600 0.003 0.000 2.707 153 c HA 0.855 5.425 4.570 -0.000 0.000 0.313 153 c C 1.150 175.231 174.090 -0.015 0.000 1.209 153 c CA -0.888 55.430 56.329 -0.018 0.000 1.635 153 c CB 1.030 43.477 42.510 -0.105 0.000 2.206 153 c HN 1.004 nan 8.230 nan 0.000 0.485 154 G N 0.509 109.334 108.800 0.041 0.000 2.562 154 G HA2 0.666 4.626 3.960 -0.000 0.000 0.275 154 G HA3 0.666 4.626 3.960 -0.000 0.000 0.275 154 G C -0.952 173.955 174.900 0.013 0.000 1.196 154 G CA -0.084 45.042 45.100 0.043 0.000 0.908 154 G HN 0.879 nan 8.290 nan 0.000 0.524 155 I N -0.925 119.663 120.570 0.029 0.000 2.961 155 I HA 0.384 4.554 4.170 -0.000 0.000 0.303 155 I C -1.279 174.856 176.117 0.031 0.000 1.505 155 I CA -1.082 60.231 61.300 0.022 0.000 0.964 155 I CB 2.165 40.169 38.000 0.007 0.000 1.348 155 I HN 0.518 nan 8.210 nan 0.000 0.508 156 M N 5.061 124.649 119.600 -0.019 0.000 2.055 156 M HA 0.554 5.034 4.480 -0.000 0.000 0.347 156 M C -0.454 175.816 176.300 -0.050 0.000 1.123 156 M CA -0.474 54.775 55.300 -0.085 0.000 1.035 156 M CB 0.943 33.424 32.600 -0.197 0.000 1.484 156 M HN 0.695 nan 8.290 nan 0.000 0.428 157 A N 3.736 126.545 122.820 -0.019 0.000 2.425 157 A HA 0.599 4.919 4.320 -0.000 0.000 0.249 157 A C 0.166 177.763 177.584 0.022 0.000 1.084 157 A CA -0.031 51.998 52.037 -0.014 0.000 0.781 157 A CB 0.194 19.190 19.000 -0.008 0.000 1.019 157 A HN 0.834 nan 8.150 nan 0.000 0.490 158 T N -1.034 113.562 114.554 0.070 0.000 2.865 158 T HA 0.477 4.827 4.350 -0.000 0.000 0.294 158 T C 0.473 175.246 174.700 0.121 0.000 1.119 158 T CA -0.402 61.747 62.100 0.081 0.000 1.007 158 T CB 1.174 70.101 68.868 0.099 0.000 1.225 158 T HN 0.583 nan 8.240 nan 0.000 0.515 159 E N -0.036 120.225 120.200 0.102 0.000 2.110 159 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 159 E C 2.158 178.860 176.600 0.170 0.000 0.988 159 E CA 0.829 57.292 56.400 0.105 0.000 0.804 159 E CB -0.038 29.706 29.700 0.073 0.000 0.745 159 E HN 0.566 nan 8.360 nan 0.000 0.458 160 R N 0.688 121.311 120.500 0.205 0.000 2.092 160 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 160 R C 2.313 178.849 176.300 0.392 0.000 1.119 160 R CA 0.738 57.011 56.100 0.288 0.000 0.970 160 R CB -0.106 30.377 30.300 0.305 0.000 0.864 160 R HN 0.115 nan 8.270 nan 0.000 0.440 161 L N 0.332 121.748 121.223 0.322 0.000 2.156 161 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 161 L C 2.093 179.300 176.870 0.561 0.000 1.095 161 L CA 1.840 56.805 54.840 0.209 0.000 0.770 161 L CB -0.438 41.632 42.059 0.017 0.000 0.914 161 L HN 0.208 nan 8.230 nan 0.000 0.439 162 A N -0.610 122.493 122.820 0.472 0.000 1.972 162 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 162 A C 1.949 179.869 177.584 0.560 0.000 1.169 162 A CA 1.905 54.243 52.037 0.501 0.000 0.635 162 A CB -0.841 18.236 19.000 0.129 0.000 0.810 162 A HN 0.692 nan 8.150 nan 0.000 0.446 163 N N -1.930 117.004 118.700 0.390 0.000 2.336 163 N HA 0.073 4.813 4.740 -0.000 0.000 0.189 163 N C -0.237 175.406 175.510 0.221 0.000 1.113 163 N CA -0.355 52.855 53.050 0.266 0.000 0.858 163 N CB 0.052 38.651 38.487 0.185 0.000 0.970 163 N HN 0.569 nan 8.380 nan 0.000 0.471 164 Y N 2.120 122.504 120.300 0.139 0.000 2.632 164 Y HA -0.082 4.468 4.550 -0.000 0.000 0.329 164 Y C 1.285 176.971 175.900 -0.357 0.000 1.174 164 Y CA 0.283 58.335 58.100 -0.081 0.000 1.469 164 Y CB 0.572 38.922 38.460 -0.183 0.000 1.242 164 Y HN -0.006 nan 8.280 nan 0.000 0.540 165 T N 1.720 115.786 114.554 -0.813 0.000 3.058 165 T HA 0.603 4.953 4.350 -0.000 0.000 0.278 165 T C 0.352 174.543 174.700 -0.847 0.000 0.974 165 T CA 0.111 61.786 62.100 -0.708 0.000 0.893 165 T CB -0.169 68.504 68.868 -0.324 0.000 1.138 165 T HN 1.203 nan 8.240 nan 0.000 0.529 166 G N -0.967 107.009 108.800 -1.373 0.000 2.345 166 G HA2 0.544 4.504 3.960 -0.000 0.000 0.310 166 G HA3 0.544 4.504 3.960 -0.000 0.000 0.310 166 G C -0.175 174.540 174.900 -0.310 0.000 1.476 166 G CA -0.050 44.584 45.100 -0.776 0.000 0.978 166 G HN 1.574 nan 8.290 nan 0.000 0.656 167 G N -1.281 107.501 108.800 -0.029 0.000 2.603 167 G HA2 0.268 4.228 3.960 -0.000 0.000 0.686 167 G HA3 0.268 4.228 3.960 -0.000 0.000 0.686 167 G C -0.306 174.698 174.900 0.174 0.000 1.286 167 G CA -0.302 44.837 45.100 0.064 0.000 0.871 167 G HN 1.442 nan 8.290 nan 0.000 0.568 168 I N 1.221 121.822 120.570 0.051 0.000 2.363 168 I HA 0.227 4.396 4.170 -0.000 0.000 0.292 168 I C 0.469 176.634 176.117 0.080 0.000 1.075 168 I CA -0.390 60.916 61.300 0.010 0.000 1.333 168 I CB 0.521 38.481 38.000 -0.067 0.000 1.415 168 I HN 0.491 nan 8.210 nan 0.000 0.502 169 Y N 6.389 126.683 120.300 -0.009 0.000 2.346 169 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 169 Y C 0.223 176.102 175.900 -0.034 0.000 1.178 169 Y CA -0.247 57.840 58.100 -0.021 0.000 1.331 169 Y CB 0.921 39.273 38.460 -0.179 0.000 1.253 169 Y HN 0.627 nan 8.280 nan 0.000 0.529 170 A N 5.335 127.846 122.820 -0.517 0.000 2.512 170 A HA 0.481 4.801 4.320 -0.000 0.000 0.294 170 A C -1.450 175.996 177.584 -0.231 0.000 1.054 170 A CA -0.708 51.202 52.037 -0.211 0.000 0.756 170 A CB 1.074 19.957 19.000 -0.196 0.000 1.293 170 A HN 0.720 nan 8.150 nan 0.000 0.395 171 E N 2.346 122.567 120.200 0.035 0.000 2.302 171 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 171 E C -1.701 174.951 176.600 0.087 0.000 0.897 171 E CA -0.574 55.864 56.400 0.063 0.000 0.809 171 E CB 1.050 30.797 29.700 0.078 0.000 1.270 171 E HN 0.701 nan 8.360 nan 0.000 0.410 172 Y N 3.922 124.169 120.300 -0.087 0.000 2.620 172 Y HA 0.085 4.635 4.550 -0.000 0.000 0.330 172 Y C -0.658 175.138 175.900 -0.172 0.000 1.186 172 Y CA 0.666 58.544 58.100 -0.370 0.000 1.467 172 Y CB 0.623 38.859 38.460 -0.373 0.000 1.262 172 Y HN 0.465 nan 8.280 nan 0.000 0.550 173 Q N 5.454 124.662 119.800 -0.986 0.000 2.263 173 Q HA 0.079 4.419 4.340 -0.000 0.000 0.266 173 Q C -0.170 175.343 176.000 -0.811 0.000 1.002 173 Q CA -0.486 54.913 55.803 -0.673 0.000 0.790 173 Q CB 1.861 30.419 28.738 -0.301 0.000 1.272 173 Q HN 0.855 nan 8.270 nan 0.000 0.435 174 D N 1.585 121.627 120.400 -0.596 0.000 2.123 174 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 174 D C -0.253 175.955 176.300 -0.152 0.000 0.976 174 D CA 1.257 55.068 54.000 -0.315 0.000 0.831 174 D CB 0.714 41.456 40.800 -0.096 0.000 0.974 174 D HN 0.418 nan 8.370 nan 0.000 0.469 175 T N 0.050 114.541 114.554 -0.105 0.000 2.779 175 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 175 T C -0.364 174.323 174.700 -0.021 0.000 0.987 175 T CA -0.801 61.291 62.100 -0.013 0.000 0.966 175 T CB 1.661 70.561 68.868 0.055 0.000 0.933 175 T HN 0.101 nan 8.240 nan 0.000 0.442 176 T N 0.946 115.507 114.554 0.012 0.000 2.881 176 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 176 T C -1.004 173.741 174.700 0.076 0.000 0.990 176 T CA -0.947 61.137 62.100 -0.026 0.000 0.976 176 T CB 0.706 69.551 68.868 -0.038 0.000 0.970 176 T HN 0.681 nan 8.240 nan 0.000 0.438 177 Y N 0.988 121.295 120.300 0.012 0.000 2.562 177 Y HA 0.778 5.328 4.550 -0.000 0.000 0.345 177 Y C -1.089 174.829 175.900 0.030 0.000 1.045 177 Y CA -2.206 55.904 58.100 0.016 0.000 1.028 177 Y CB 1.039 39.504 38.460 0.008 0.000 1.297 177 Y HN 0.663 nan 8.280 nan 0.000 0.463 178 I N 3.302 124.006 120.570 0.223 0.000 2.471 178 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 178 I C -0.143 176.110 176.117 0.226 0.000 1.079 178 I CA 0.069 61.458 61.300 0.147 0.000 1.398 178 I CB 0.685 38.751 38.000 0.110 0.000 1.403 178 I HN 0.829 nan 8.210 nan 0.000 0.530 179 N N 4.048 122.847 118.700 0.164 0.000 2.116 179 N HA 0.091 4.831 4.740 -0.000 0.000 0.230 179 N C -0.322 175.338 175.510 0.251 0.000 1.326 179 N CA -0.396 52.784 53.050 0.216 0.000 0.867 179 N CB 0.204 38.821 38.487 0.217 0.000 1.174 179 N HN 0.680 nan 8.380 nan 0.000 0.506 180 H N -1.093 118.022 119.070 0.073 0.000 3.037 180 H HA 0.724 5.279 4.556 -0.000 0.000 0.355 180 H C -1.923 173.408 175.328 0.005 0.000 1.263 180 H CA -0.644 55.434 56.048 0.050 0.000 1.129 180 H CB 1.900 31.664 29.762 0.003 0.000 1.861 180 H HN -0.130 nan 8.280 nan 0.000 0.546 181 V N 3.758 123.290 119.914 -0.636 0.000 2.709 181 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 181 V C -0.350 175.404 176.094 -0.567 0.000 1.062 181 V CA -0.339 61.727 62.300 -0.389 0.000 0.901 181 V CB 1.334 33.058 31.823 -0.164 0.000 1.003 181 V HN 0.772 nan 8.190 nan 0.000 0.425 182 V N 0.710 120.432 119.914 -0.320 0.000 3.156 182 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 182 V C -0.431 175.539 176.094 -0.207 0.000 1.234 182 V CA -0.764 61.348 62.300 -0.312 0.000 1.065 182 V CB 2.091 33.755 31.823 -0.264 0.000 1.088 182 V HN 0.814 nan 8.190 nan 0.000 0.451 183 S N -0.205 115.361 115.700 -0.224 0.000 2.473 183 S HA 0.763 5.233 4.470 -0.000 0.000 0.307 183 S C -0.933 173.615 174.600 -0.088 0.000 1.094 183 S CA -0.464 57.658 58.200 -0.129 0.000 1.070 183 S CB 1.399 64.515 63.200 -0.140 0.000 1.019 183 S HN 0.970 nan 8.310 nan 0.000 0.480 184 V N 4.525 124.448 119.914 0.014 0.000 2.370 184 V HA 0.642 4.762 4.120 -0.000 0.000 0.279 184 V C 0.814 177.079 176.094 0.285 0.000 1.029 184 V CA -0.255 62.116 62.300 0.118 0.000 0.870 184 V CB 0.910 32.727 31.823 -0.010 0.000 0.984 184 V HN 1.037 nan 8.190 nan 0.000 0.451 185 A N 3.530 126.608 122.820 0.431 0.000 2.470 185 A HA 0.804 5.123 4.320 -0.000 0.000 0.251 185 A C 0.828 178.805 177.584 0.655 0.000 1.245 185 A CA 0.493 52.882 52.037 0.586 0.000 0.932 185 A CB 0.090 19.483 19.000 0.656 0.000 1.037 185 A HN 1.332 nan 8.150 nan 0.000 0.522 186 G N -1.275 107.913 108.800 0.648 0.000 2.351 186 G HA2 0.417 4.377 3.960 -0.000 0.000 0.279 186 G HA3 0.417 4.377 3.960 -0.000 0.000 0.279 186 G C -1.471 173.873 174.900 0.740 0.000 1.297 186 G CA -0.024 45.403 45.100 0.546 0.000 0.886 186 G HN 1.346 nan 8.290 nan 0.000 0.493 187 W N -1.392 120.056 121.300 0.247 0.000 3.059 187 W HA 0.836 5.496 4.660 -0.000 0.000 0.329 187 W C -0.050 176.311 176.519 -0.264 0.000 1.246 187 W CA -0.693 56.640 57.345 -0.020 0.000 1.190 187 W CB 0.968 30.315 29.460 -0.188 0.000 1.423 187 W HN 1.608 nan 8.180 nan 0.000 0.571 188 G N 0.324 108.748 108.800 -0.627 0.000 2.721 188 G HA2 0.779 4.739 3.960 -0.000 0.000 0.296 188 G HA3 0.779 4.739 3.960 -0.000 0.000 0.296 188 G C -2.270 172.096 174.900 -0.891 0.000 1.383 188 G CA -1.199 43.438 45.100 -0.773 0.000 0.788 188 G HN 0.718 nan 8.290 nan 0.000 0.500 189 I N 0.811 121.182 120.570 -0.333 0.000 2.512 189 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 189 I C -0.518 175.712 176.117 0.188 0.000 1.069 189 I CA -0.669 60.600 61.300 -0.052 0.000 1.056 189 I CB 2.259 40.242 38.000 -0.027 0.000 1.229 189 I HN 0.400 nan 8.210 nan 0.000 0.429 190 S N 4.852 120.736 115.700 0.306 0.000 2.498 190 S HA 0.443 4.913 4.470 -0.000 0.000 0.317 190 S C -0.068 174.609 174.600 0.129 0.000 1.090 190 S CA -0.114 58.218 58.200 0.218 0.000 1.089 190 S CB 0.729 64.051 63.200 0.203 0.000 0.997 190 S HN 0.855 nan 8.310 nan 0.000 0.470 191 D N 3.490 123.939 120.400 0.082 0.000 4.352 191 D HA -0.193 4.447 4.640 -0.000 0.000 0.135 191 D C 0.775 177.108 176.300 0.056 0.000 0.758 191 D CA 2.225 56.259 54.000 0.058 0.000 1.133 191 D CB -1.415 39.419 40.800 0.057 0.000 0.571 191 D HN 0.828 nan 8.370 nan 0.000 0.555 192 G N -0.658 108.177 108.800 0.059 0.000 3.735 192 G HA2 0.417 4.377 3.960 -0.000 0.000 0.283 192 G HA3 0.417 4.377 3.960 -0.000 0.000 0.283 192 G C -0.315 174.625 174.900 0.068 0.000 1.007 192 G CA 0.614 45.742 45.100 0.048 0.000 0.821 192 G HN 0.337 nan 8.290 nan 0.000 0.505 193 T N 1.028 115.644 114.554 0.104 0.000 2.756 193 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 193 T C -0.350 174.426 174.700 0.127 0.000 0.985 193 T CA -0.329 61.854 62.100 0.138 0.000 0.955 193 T CB 2.247 71.211 68.868 0.161 0.000 0.930 193 T HN 0.290 nan 8.240 nan 0.000 0.451 194 E N 2.992 123.216 120.200 0.039 0.000 2.331 194 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 194 E C -1.153 175.403 176.600 -0.073 0.000 1.036 194 E CA -0.612 55.729 56.400 -0.099 0.000 0.864 194 E CB 0.564 30.156 29.700 -0.180 0.000 1.035 194 E HN 0.686 nan 8.360 nan 0.000 0.408 195 Y N 0.705 120.948 120.300 -0.096 0.000 2.588 195 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 195 Y C -1.606 174.289 175.900 -0.009 0.000 1.065 195 Y CA -1.607 56.449 58.100 -0.074 0.000 1.038 195 Y CB 0.458 38.939 38.460 0.035 0.000 1.297 195 Y HN 0.418 nan 8.280 nan 0.000 0.467 196 W N 2.475 124.005 121.300 0.384 0.000 2.381 196 W HA 0.676 5.336 4.660 -0.000 0.000 0.329 196 W C -0.679 176.114 176.519 0.456 0.000 1.157 196 W CA -0.714 56.848 57.345 0.362 0.000 1.240 196 W CB 1.291 30.902 29.460 0.252 0.000 1.199 196 W HN 0.374 nan 8.180 nan 0.000 0.579 197 I N 4.419 125.424 120.570 0.725 0.000 2.307 197 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 197 I C -0.237 176.203 176.117 0.539 0.000 1.021 197 I CA -0.821 60.846 61.300 0.613 0.000 1.224 197 I CB 0.309 38.635 38.000 0.544 0.000 1.376 197 I HN 0.120 nan 8.210 nan 0.000 0.470 198 V N 6.252 126.417 119.914 0.418 0.000 2.680 198 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 198 V C -0.558 175.429 176.094 -0.177 0.000 1.052 198 V CA -0.775 61.608 62.300 0.139 0.000 0.908 198 V CB 2.069 33.928 31.823 0.060 0.000 1.001 198 V HN 0.846 nan 8.190 nan 0.000 0.431 199 R N 4.278 124.350 120.500 -0.713 0.000 2.229 199 R HA 0.436 4.776 4.340 -0.000 0.000 0.328 199 R C -0.731 175.134 176.300 -0.726 0.000 1.009 199 R CA -0.404 54.847 56.100 -1.414 0.000 0.864 199 R CB 1.051 30.339 30.300 -1.687 0.000 1.085 199 R HN 0.937 nan 8.270 nan 0.000 0.453 200 N N 0.836 119.184 118.700 -0.588 0.000 2.502 200 N HA 0.194 4.934 4.740 -0.000 0.000 0.280 200 N C -0.755 174.451 175.510 -0.507 0.000 1.223 200 N CA -0.461 52.242 53.050 -0.578 0.000 0.966 200 N CB 1.757 39.775 38.487 -0.781 0.000 1.203 200 N HN 0.617 nan 8.380 nan 0.000 0.565 201 S N -0.166 115.173 115.700 -0.601 0.000 2.499 201 S HA 0.286 4.756 4.470 -0.000 0.000 0.238 201 S C -0.417 173.999 174.600 -0.307 0.000 1.205 201 S CA -0.684 57.255 58.200 -0.435 0.000 1.203 201 S CB -0.521 62.365 63.200 -0.524 0.000 0.954 201 S HN 0.538 nan 8.310 nan 0.000 0.484 202 W N 1.954 123.013 121.300 -0.401 0.000 2.966 202 W HA 0.595 5.255 4.660 -0.000 0.000 0.406 202 W C 1.070 177.539 176.519 -0.085 0.000 1.027 202 W CA -0.355 56.755 57.345 -0.393 0.000 1.930 202 W CB -0.293 28.845 29.460 -0.537 0.000 1.144 202 W HN 0.779 nan 8.180 nan 0.000 0.626 203 G N 0.830 109.727 108.800 0.161 0.000 2.699 203 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.686 203 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.686 203 G C 0.537 175.601 174.900 0.272 0.000 1.301 203 G CA -0.090 45.124 45.100 0.190 0.000 0.816 203 G HN 0.173 nan 8.290 nan 0.000 0.595 204 E N 0.243 120.578 120.200 0.224 0.000 2.204 204 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 204 E C -0.148 176.586 176.600 0.224 0.000 0.989 204 E CA 1.299 57.838 56.400 0.231 0.000 0.824 204 E CB -0.260 29.538 29.700 0.165 0.000 0.756 204 E HN 0.353 nan 8.360 nan 0.000 0.477 205 P HA -0.108 nan 4.420 nan 0.000 0.222 205 P C -0.429 177.008 177.300 0.228 0.000 1.147 205 P CA 0.764 63.972 63.100 0.181 0.000 0.790 205 P CB -0.056 31.742 31.700 0.164 0.000 0.780 206 W N 0.425 121.819 121.300 0.157 0.000 2.261 206 W HA 0.436 5.096 4.660 -0.000 0.000 0.323 206 W C 1.107 177.745 176.519 0.198 0.000 1.243 206 W CA 1.318 58.785 57.345 0.203 0.000 1.210 206 W CB 0.233 29.888 29.460 0.325 0.000 1.149 206 W HN 0.211 nan 8.180 nan 0.000 0.562 207 G N 3.663 111.916 108.800 -0.911 0.000 2.594 207 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.297 207 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.297 207 G C -0.425 174.274 174.900 -0.336 0.000 1.273 207 G CA 0.346 44.923 45.100 -0.872 0.000 0.974 207 G HN 0.702 nan 8.290 nan 0.000 0.552 208 E N 1.573 121.715 120.200 -0.097 0.000 1.924 208 E HA 0.470 4.820 4.350 -0.000 0.000 0.261 208 E C 0.534 177.206 176.600 0.119 0.000 1.088 208 E CA -0.359 56.037 56.400 -0.007 0.000 0.909 208 E CB 0.214 29.937 29.700 0.039 0.000 1.112 208 E HN 0.521 nan 8.360 nan 0.000 0.425 209 R N 1.369 121.928 120.500 0.097 0.000 3.416 209 R HA -0.273 4.067 4.340 -0.000 0.000 0.263 209 R C 0.851 177.358 176.300 0.345 0.000 1.053 209 R CA 0.424 56.618 56.100 0.155 0.000 0.705 209 R CB -1.874 28.466 30.300 0.067 0.000 1.124 209 R HN 0.996 nan 8.270 nan 0.000 0.444 210 G N -2.646 106.404 108.800 0.416 0.000 2.199 210 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 210 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 210 G C -0.123 175.163 174.900 0.644 0.000 0.982 210 G CA 0.398 45.841 45.100 0.572 0.000 0.632 210 G HN 0.308 nan 8.290 nan 0.000 0.529 211 W N -0.536 120.923 121.300 0.265 0.000 2.630 211 W HA 0.865 5.525 4.660 -0.000 0.000 0.365 211 W C 0.105 176.782 176.519 0.262 0.000 1.270 211 W CA -1.010 56.488 57.345 0.256 0.000 1.291 211 W CB 0.987 30.547 29.460 0.166 0.000 1.440 211 W HN 0.412 nan 8.180 nan 0.000 0.652 212 L N 0.829 122.319 121.223 0.444 0.000 2.434 212 L HA 0.641 4.981 4.340 -0.000 0.000 0.260 212 L C -1.147 175.857 176.870 0.223 0.000 0.983 212 L CA -1.000 53.979 54.840 0.231 0.000 0.820 212 L CB 1.915 44.000 42.059 0.044 0.000 1.361 212 L HN 0.399 nan 8.230 nan 0.000 0.410 213 R N 4.768 125.350 120.500 0.138 0.000 2.393 213 R HA 0.705 5.045 4.340 -0.000 0.000 0.315 213 R C -1.341 175.030 176.300 0.120 0.000 0.952 213 R CA -0.592 55.579 56.100 0.119 0.000 0.842 213 R CB 1.818 32.005 30.300 -0.189 0.000 1.163 213 R HN 0.750 nan 8.270 nan 0.000 0.450 214 I N 3.181 123.905 120.570 0.256 0.000 2.619 214 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 214 I C 0.032 176.312 176.117 0.271 0.000 1.100 214 I CA -1.208 60.242 61.300 0.250 0.000 1.043 214 I CB 2.007 40.160 38.000 0.254 0.000 1.239 214 I HN 0.438 nan 8.210 nan 0.000 0.420 215 V N 3.444 123.417 119.914 0.098 0.000 3.061 215 V HA 0.247 4.366 4.120 -0.000 0.000 0.306 215 V C 0.496 176.650 176.094 0.101 0.000 1.118 215 V CA 0.462 62.745 62.300 -0.029 0.000 1.231 215 V CB 0.461 32.010 31.823 -0.457 0.000 0.956 215 V HN 0.883 nan 8.190 nan 0.000 0.499 216 T N 0.719 115.251 114.554 -0.037 0.000 2.884 216 T HA 0.413 4.763 4.350 -0.000 0.000 0.277 216 T C 1.239 176.021 174.700 0.137 0.000 0.976 216 T CA 0.015 62.084 62.100 -0.051 0.000 0.956 216 T CB 1.157 69.705 68.868 -0.534 0.000 1.113 216 T HN 1.436 nan 8.240 nan 0.000 0.554 217 S N -0.523 115.288 115.700 0.185 0.000 2.507 217 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 217 S C 1.925 176.601 174.600 0.126 0.000 0.988 217 S CA 1.098 59.410 58.200 0.186 0.000 0.944 217 S CB -1.485 61.822 63.200 0.177 0.000 0.762 217 S HN 1.009 nan 8.310 nan 0.000 0.526 218 T N -2.216 112.374 114.554 0.060 0.000 3.055 218 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 218 T C 0.602 175.346 174.700 0.074 0.000 1.111 218 T CA -0.143 61.976 62.100 0.031 0.000 1.118 218 T CB -0.825 68.023 68.868 -0.034 0.000 0.909 218 T HN 0.429 nan 8.240 nan 0.000 0.501 219 Y N 3.039 123.319 120.300 -0.033 0.000 2.652 219 Y HA 0.175 4.725 4.550 -0.000 0.000 0.344 219 Y C 0.691 176.546 175.900 -0.075 0.000 1.254 219 Y CA -0.201 57.860 58.100 -0.065 0.000 1.480 219 Y CB 0.317 38.731 38.460 -0.077 0.000 1.345 219 Y HN 0.084 nan 8.280 nan 0.000 0.617 220 K N 4.357 124.322 120.400 -0.724 0.000 3.148 220 K HA -0.302 4.017 4.320 -0.000 0.000 0.267 220 K C -0.501 175.975 176.600 -0.207 0.000 0.996 220 K CA 1.299 57.251 56.287 -0.559 0.000 0.737 220 K CB -1.630 30.515 32.500 -0.593 0.000 1.308 220 K HN 0.981 nan 8.250 nan 0.000 0.470 221 D N -0.462 119.853 120.400 -0.142 0.000 2.697 221 D HA -0.198 4.442 4.640 -0.000 0.000 0.238 221 D C 0.823 177.111 176.300 -0.021 0.000 1.152 221 D CA 1.928 55.889 54.000 -0.065 0.000 0.666 221 D CB -1.205 39.559 40.800 -0.060 0.000 1.037 221 D HN 0.818 nan 8.370 nan 0.000 0.423 222 G N -0.886 107.915 108.800 0.002 0.000 2.143 222 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 222 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 222 G C 0.840 175.788 174.900 0.081 0.000 0.991 222 G CA 1.304 46.428 45.100 0.040 0.000 0.689 222 G HN 0.924 nan 8.290 nan 0.000 0.522 223 K N 0.099 120.559 120.400 0.100 0.000 2.455 223 K HA 0.725 5.045 4.320 -0.000 0.000 0.206 223 K C 2.216 179.020 176.600 0.340 0.000 1.027 223 K CA 1.140 57.541 56.287 0.190 0.000 1.113 223 K CB 0.003 32.615 32.500 0.186 0.000 0.850 223 K HN 1.284 nan 8.250 nan 0.000 0.503 224 G N 0.626 109.610 108.800 0.306 0.000 2.462 224 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.220 224 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.220 224 G C 1.840 177.000 174.900 0.433 0.000 1.121 224 G CA 1.124 46.489 45.100 0.442 0.000 0.758 224 G HN 0.763 nan 8.290 nan 0.000 0.559 225 A N 0.509 123.512 122.820 0.304 0.000 2.131 225 A HA -0.017 4.302 4.320 -0.000 0.000 0.220 225 A C 2.356 180.061 177.584 0.201 0.000 1.158 225 A CA 1.319 53.495 52.037 0.233 0.000 0.665 225 A CB -0.293 18.808 19.000 0.168 0.000 0.795 225 A HN 0.414 nan 8.150 nan 0.000 0.460 226 R N -2.410 118.248 120.500 0.264 0.000 2.275 226 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 226 R C 0.486 176.729 176.300 -0.095 0.000 0.989 226 R CA 0.855 56.989 56.100 0.056 0.000 1.016 226 R CB -0.032 30.341 30.300 0.123 0.000 0.918 226 R HN 0.699 nan 8.270 nan 0.000 0.473 227 Y N -0.609 119.815 120.300 0.207 0.000 2.453 227 Y HA 0.145 4.695 4.550 -0.000 0.000 0.247 227 Y C 0.700 176.692 175.900 0.153 0.000 1.124 227 Y CA -0.466 57.752 58.100 0.196 0.000 1.243 227 Y CB 0.165 38.792 38.460 0.279 0.000 1.213 227 Y HN 0.117 nan 8.280 nan 0.000 0.523 228 N N 1.088 119.969 118.700 0.302 0.000 2.453 228 N HA 0.183 4.923 4.740 -0.000 0.000 0.270 228 N C -0.302 175.318 175.510 0.183 0.000 1.195 228 N CA -0.094 53.114 53.050 0.264 0.000 0.902 228 N CB -0.211 38.460 38.487 0.307 0.000 1.186 228 N HN 0.173 nan 8.380 nan 0.000 0.510 229 L N -0.105 121.198 121.223 0.135 0.000 3.833 229 L HA -0.371 3.969 4.340 -0.000 0.000 0.447 229 L C 0.888 177.779 176.870 0.036 0.000 1.213 229 L CA 0.427 55.303 54.840 0.061 0.000 0.801 229 L CB -2.144 39.953 42.059 0.064 0.000 1.676 229 L HN 0.545 nan 8.230 nan 0.000 0.883 230 A N -1.030 121.820 122.820 0.050 0.000 2.816 230 A HA -0.297 4.023 4.320 -0.000 0.000 0.270 230 A C 1.353 178.961 177.584 0.040 0.000 1.413 230 A CA 1.390 53.456 52.037 0.049 0.000 0.866 230 A CB -1.664 17.356 19.000 0.034 0.000 1.032 230 A HN 0.759 nan 8.150 nan 0.000 0.642 231 I N -0.918 119.672 120.570 0.033 0.000 2.567 231 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 231 I C 1.732 177.783 176.117 -0.111 0.000 1.184 231 I CA 2.058 63.332 61.300 -0.044 0.000 1.451 231 I CB -0.097 37.862 38.000 -0.068 0.000 1.089 231 I HN 0.590 nan 8.210 nan 0.000 0.441 232 E N -0.051 120.132 120.200 -0.029 0.000 2.474 232 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 232 E C 1.408 178.018 176.600 0.017 0.000 1.039 232 E CA -0.049 56.330 56.400 -0.035 0.000 0.881 232 E CB 0.320 30.075 29.700 0.090 0.000 0.970 232 E HN 0.538 nan 8.360 nan 0.000 0.486 233 E N 0.405 120.633 120.200 0.047 0.000 2.112 233 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 233 E C 0.499 177.190 176.600 0.150 0.000 0.979 233 E CA 0.757 57.211 56.400 0.089 0.000 0.814 233 E CB 0.328 30.084 29.700 0.095 0.000 0.762 233 E HN 0.114 nan 8.360 nan 0.000 0.460 234 H N -0.619 118.456 119.070 0.008 0.000 3.235 234 H HA 0.217 4.773 4.556 -0.000 0.000 0.324 234 H C -1.696 173.645 175.328 0.023 0.000 1.059 234 H CA -0.586 55.475 56.048 0.022 0.000 1.497 234 H CB 0.258 30.040 29.762 0.033 0.000 1.986 234 H HN 0.042 nan 8.280 nan 0.000 0.444 235 c N 2.979 121.421 118.600 -0.262 0.000 2.667 235 c HA 0.733 5.303 4.570 -0.000 0.000 0.323 235 c C 0.453 174.446 174.090 -0.162 0.000 1.214 235 c CA -0.538 55.713 56.329 -0.130 0.000 1.721 235 c CB 1.647 44.116 42.510 -0.067 0.000 2.275 235 c HN 0.871 nan 8.230 nan 0.000 0.491 236 T N -0.557 114.014 114.554 0.028 0.000 2.916 236 T HA 0.914 5.264 4.350 -0.000 0.000 0.292 236 T C -0.932 173.745 174.700 -0.037 0.000 1.055 236 T CA -0.447 61.643 62.100 -0.017 0.000 1.009 236 T CB 1.711 70.692 68.868 0.189 0.000 1.118 236 T HN 0.968 nan 8.240 nan 0.000 0.497 237 F N -1.839 117.723 119.950 -0.646 0.000 2.686 237 F HA 0.909 5.436 4.527 -0.000 0.000 0.311 237 F C -0.534 174.291 175.800 -1.625 0.000 1.128 237 F CA -1.120 56.240 58.000 -1.067 0.000 0.946 237 F CB 1.292 39.994 39.000 -0.497 0.000 1.336 237 F HN 1.008 nan 8.300 nan 0.000 0.457 238 G N 0.288 108.131 108.800 -1.594 0.000 2.746 238 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 238 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 238 G C -2.457 172.321 174.900 -0.204 0.000 1.426 238 G CA -0.876 43.738 45.100 -0.809 0.000 0.989 238 G HN 0.584 nan 8.290 nan 0.000 0.520 239 D N 2.418 122.828 120.400 0.017 0.000 2.412 239 D HA 0.385 5.025 4.640 -0.000 0.000 0.224 239 D C -2.225 174.141 176.300 0.109 0.000 1.093 239 D CA -1.141 52.894 54.000 0.059 0.000 0.850 239 D CB 1.828 42.665 40.800 0.062 0.000 1.046 239 D HN 0.028 nan 8.370 nan 0.000 0.507 240 P HA 0.098 nan 4.420 nan 0.000 0.266 240 P C -0.050 177.326 177.300 0.126 0.000 1.195 240 P CA -0.008 63.178 63.100 0.143 0.000 0.768 240 P CB 0.806 32.572 31.700 0.109 0.000 0.838 241 I N 3.088 123.749 120.570 0.152 0.000 2.312 241 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 241 I C 0.581 176.795 176.117 0.163 0.000 1.008 241 I CA -0.657 60.713 61.300 0.115 0.000 1.226 241 I CB 1.042 39.085 38.000 0.071 0.000 1.371 241 I HN 0.143 nan 8.210 nan 0.000 0.468 242 V N 0.000 119.999 119.914 0.141 0.000 2.409 242 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 242 V CA 0.000 62.414 62.300 0.190 0.000 1.235 242 V CB 0.000 31.949 31.823 0.211 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556