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 1nqo_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASS DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.567 177.584 -0.028 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 1 V N 3.317 123.211 119.914 -0.034 0.000 2.585 1 V HA 0.300 4.420 4.120 0.000 0.000 0.296 1 V C -0.118 175.949 176.094 -0.044 0.000 1.035 1 V CA 0.162 62.439 62.300 -0.038 0.000 1.084 1 V CB 0.527 32.324 31.823 -0.044 0.000 0.953 1 V HN 0.409 nan 8.190 nan 0.000 0.483 2 K N 5.425 125.802 120.400 -0.038 0.000 2.297 2 K HA 0.521 4.841 4.320 0.000 0.000 0.286 2 K C -0.845 175.713 176.600 -0.071 0.000 1.053 2 K CA -0.352 55.912 56.287 -0.038 0.000 0.940 2 K CB 1.541 34.034 32.500 -0.011 0.000 1.019 2 K HN 0.565 nan 8.250 nan 0.000 0.475 3 V N 1.579 121.444 119.914 -0.082 0.000 2.769 3 V HA 0.570 4.690 4.120 0.000 0.000 0.312 3 V C 0.235 176.241 176.094 -0.147 0.000 1.061 3 V CA -0.903 61.315 62.300 -0.138 0.000 0.931 3 V CB 2.095 33.847 31.823 -0.118 0.000 1.010 3 V HN 0.931 nan 8.190 nan 0.000 0.433 4 G N 3.072 111.678 108.800 -0.323 0.000 2.513 4 G HA2 0.757 4.717 3.960 0.000 0.000 0.317 4 G HA3 0.757 4.717 3.960 0.000 0.000 0.317 4 G C -1.148 173.569 174.900 -0.305 0.000 1.277 4 G CA -0.564 44.318 45.100 -0.363 0.000 0.955 4 G HN 0.585 nan 8.290 nan 0.000 0.484 5 I N 1.704 122.265 120.570 -0.016 0.000 2.362 5 I HA 0.210 4.381 4.170 0.000 0.000 0.289 5 I C -0.594 175.651 176.117 0.212 0.000 0.994 5 I CA -0.855 60.495 61.300 0.083 0.000 1.158 5 I CB 2.010 40.137 38.000 0.211 0.000 1.315 5 I HN 0.326 nan 8.210 nan 0.000 0.451 6 N N 5.032 123.856 118.700 0.207 0.000 2.546 6 N HA 0.555 5.295 4.740 0.000 0.000 0.238 6 N C -0.259 175.428 175.510 0.295 0.000 0.984 6 N CA 0.009 53.264 53.050 0.342 0.000 0.935 6 N CB 1.066 39.826 38.487 0.454 0.000 1.122 6 N HN 0.848 nan 8.380 nan 0.000 0.510 7 G N 2.982 111.952 108.800 0.284 0.000 2.662 7 G HA2 -0.178 3.782 3.960 0.000 0.000 0.558 7 G HA3 -0.178 3.782 3.960 0.000 0.000 0.558 7 G C -0.735 174.340 174.900 0.291 0.000 1.081 7 G CA -0.837 44.407 45.100 0.239 0.000 1.261 7 G HN 0.457 nan 8.290 nan 0.000 0.559 8 F N 3.157 123.162 119.950 0.092 0.000 2.733 8 F HA 0.517 5.044 4.527 0.000 0.000 0.344 8 F C 1.134 176.967 175.800 0.055 0.000 1.179 8 F CA -0.119 57.921 58.000 0.067 0.000 1.316 8 F CB -0.173 38.852 39.000 0.042 0.000 1.577 8 F HN 0.546 nan 8.300 nan 0.000 0.591 9 G N 1.097 109.922 108.800 0.040 0.000 2.849 9 G HA2 0.160 4.120 3.960 0.000 0.000 0.174 9 G HA3 0.160 4.120 3.960 0.000 0.000 0.174 9 G C 1.061 175.922 174.900 -0.064 0.000 1.370 9 G CA -0.394 44.694 45.100 -0.019 0.000 1.040 9 G HN 0.092 nan 8.290 nan 0.000 0.582 10 R N -0.604 119.895 120.500 -0.002 0.000 2.096 10 R HA -0.064 4.276 4.340 0.000 0.000 0.240 10 R C 2.326 178.644 176.300 0.030 0.000 1.139 10 R CA 0.965 57.077 56.100 0.021 0.000 0.952 10 R CB -0.912 29.424 30.300 0.061 0.000 0.854 10 R HN 0.382 nan 8.270 nan 0.000 0.436 11 I N -0.407 120.198 120.570 0.058 0.000 2.333 11 I HA -0.032 4.138 4.170 0.000 0.000 0.246 11 I C 2.373 178.545 176.117 0.091 0.000 1.106 11 I CA 1.183 62.544 61.300 0.101 0.000 1.411 11 I CB -1.736 36.351 38.000 0.145 0.000 1.082 11 I HN 0.186 nan 8.210 nan 0.000 0.420 12 G N 1.339 110.190 108.800 0.085 0.000 2.459 12 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 12 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 12 G C 1.861 176.802 174.900 0.068 0.000 1.183 12 G CA 0.456 45.648 45.100 0.153 0.000 0.776 12 G HN 0.304 nan 8.290 nan 0.000 0.552 13 R N -0.021 120.310 120.500 -0.281 0.000 2.092 13 R HA -0.042 4.298 4.340 0.000 0.000 0.231 13 R C 2.373 178.640 176.300 -0.054 0.000 1.119 13 R CA 0.978 56.820 56.100 -0.429 0.000 0.970 13 R CB -0.452 29.469 30.300 -0.631 0.000 0.864 13 R HN 0.291 nan 8.270 nan 0.000 0.440 14 N N 0.904 119.581 118.700 -0.040 0.000 2.166 14 N HA -0.116 4.624 4.740 0.000 0.000 0.186 14 N C 1.771 177.281 175.510 -0.000 0.000 1.019 14 N CA 1.039 54.072 53.050 -0.029 0.000 0.856 14 N CB 0.087 38.560 38.487 -0.024 0.000 0.993 14 N HN -0.014 nan 8.380 nan 0.000 0.426 15 V N 1.031 120.973 119.914 0.047 0.000 2.343 15 V HA -0.218 3.902 4.120 0.000 0.000 0.247 15 V C 2.129 178.249 176.094 0.042 0.000 1.051 15 V CA 1.570 63.882 62.300 0.021 0.000 1.036 15 V CB -0.809 31.056 31.823 0.071 0.000 0.654 15 V HN 0.235 nan 8.190 nan 0.000 0.451 16 F N 1.266 121.239 119.950 0.038 0.000 2.095 16 F HA -0.225 4.302 4.527 0.000 0.000 0.298 16 F C 2.590 178.394 175.800 0.007 0.000 1.104 16 F CA 1.925 59.978 58.000 0.088 0.000 1.232 16 F CB -0.269 38.900 39.000 0.283 0.000 0.987 16 F HN -0.034 nan 8.300 nan 0.000 0.475 17 R N 0.001 120.617 120.500 0.193 0.000 2.096 17 R HA -0.104 4.236 4.340 0.000 0.000 0.235 17 R C 2.461 178.688 176.300 -0.122 0.000 1.127 17 R CA 1.157 57.291 56.100 0.058 0.000 0.968 17 R CB -0.800 29.545 30.300 0.074 0.000 0.861 17 R HN 0.410 nan 8.270 nan 0.000 0.440 18 A N 1.145 123.824 122.820 -0.235 0.000 1.930 18 A HA -0.076 4.244 4.320 0.000 0.000 0.217 18 A C 2.341 179.742 177.584 -0.304 0.000 1.175 18 A CA 1.537 53.289 52.037 -0.475 0.000 0.627 18 A CB -0.547 17.935 19.000 -0.863 0.000 0.815 18 A HN 0.386 nan 8.150 nan 0.000 0.443 19 A N -0.107 122.553 122.820 -0.267 0.000 1.972 19 A HA -0.046 4.274 4.320 0.000 0.000 0.219 19 A C 2.059 179.494 177.584 -0.248 0.000 1.169 19 A CA 1.381 53.270 52.037 -0.247 0.000 0.635 19 A CB -0.615 18.222 19.000 -0.270 0.000 0.810 19 A HN 0.490 nan 8.150 nan 0.000 0.446 20 L N -0.934 120.116 121.223 -0.288 0.000 2.187 20 L HA -0.212 4.128 4.340 0.000 0.000 0.213 20 L C 2.304 179.101 176.870 -0.123 0.000 1.100 20 L CA 1.585 56.293 54.840 -0.221 0.000 0.765 20 L CB -0.384 41.566 42.059 -0.182 0.000 0.904 20 L HN 0.409 nan 8.230 nan 0.000 0.437 21 K N -0.835 119.504 120.400 -0.102 0.000 2.305 21 K HA -0.011 4.309 4.320 0.000 0.000 0.199 21 K C 0.769 177.340 176.600 -0.049 0.000 1.047 21 K CA 0.101 56.357 56.287 -0.051 0.000 0.976 21 K CB 0.023 32.517 32.500 -0.010 0.000 0.765 21 K HN 0.098 nan 8.250 nan 0.000 0.474 22 N N 1.712 120.368 118.700 -0.074 0.000 2.485 22 N HA 0.085 4.825 4.740 0.000 0.000 0.243 22 N C -2.020 173.452 175.510 -0.063 0.000 0.987 22 N CA -1.939 51.075 53.050 -0.059 0.000 0.940 22 N CB 1.380 39.828 38.487 -0.065 0.000 1.122 22 N HN -0.099 nan 8.380 nan 0.000 0.509 23 P HA -0.024 nan 4.420 nan 0.000 0.230 23 P C 0.091 177.366 177.300 -0.042 0.000 1.158 23 P CA 0.743 63.817 63.100 -0.043 0.000 0.769 23 P CB 0.644 32.325 31.700 -0.030 0.000 0.807 24 D N 0.542 120.917 120.400 -0.041 0.000 2.277 24 D HA 0.028 4.668 4.640 0.000 0.000 0.208 24 D C 1.336 177.608 176.300 -0.047 0.000 0.962 24 D CA 0.625 54.602 54.000 -0.038 0.000 0.865 24 D CB 0.354 41.136 40.800 -0.031 0.000 0.939 24 D HN 0.394 nan 8.370 nan 0.000 0.510 25 I N -1.321 119.212 120.570 -0.062 0.000 2.530 25 I HA 0.586 4.756 4.170 0.000 0.000 0.297 25 I C -0.948 175.118 176.117 -0.086 0.000 1.011 25 I CA -0.950 60.307 61.300 -0.072 0.000 1.107 25 I CB 2.565 40.516 38.000 -0.083 0.000 1.285 25 I HN -0.419 nan 8.210 nan 0.000 0.436 26 E N 4.864 125.018 120.200 -0.076 0.000 2.216 26 E HA 0.422 4.772 4.350 0.000 0.000 0.260 26 E C -1.514 175.046 176.600 -0.067 0.000 0.880 26 E CA -0.654 55.700 56.400 -0.077 0.000 0.765 26 E CB 1.965 31.636 29.700 -0.049 0.000 1.174 26 E HN 0.586 nan 8.360 nan 0.000 0.417 27 V N 6.104 125.966 119.914 -0.086 0.000 2.405 27 V HA 0.065 4.185 4.120 0.000 0.000 0.264 27 V C 1.189 177.304 176.094 0.035 0.000 1.048 27 V CA 0.206 62.491 62.300 -0.024 0.000 0.966 27 V CB 0.709 32.532 31.823 0.000 0.000 1.015 27 V HN 0.720 nan 8.190 nan 0.000 0.477 28 V N 2.046 121.986 119.914 0.043 0.000 3.644 28 V HA 0.741 4.861 4.120 0.000 0.000 0.267 28 V C 0.641 176.788 176.094 0.089 0.000 1.277 28 V CA 0.690 63.029 62.300 0.063 0.000 1.096 28 V CB 0.007 31.862 31.823 0.054 0.000 0.828 28 V HN 0.861 nan 8.190 nan 0.000 0.446 29 A N 0.301 123.189 122.820 0.113 0.000 2.604 29 A HA 0.828 5.148 4.320 0.000 0.000 0.295 29 A C -0.942 176.718 177.584 0.126 0.000 1.067 29 A CA 0.043 52.159 52.037 0.132 0.000 0.683 29 A CB 1.978 21.120 19.000 0.237 0.000 1.281 29 A HN 1.418 nan 8.150 nan 0.000 0.407 30 V N -0.681 119.241 119.914 0.013 0.000 3.007 30 V HA 0.935 5.055 4.120 0.000 0.000 0.311 30 V C -0.907 175.191 176.094 0.008 0.000 1.120 30 V CA -0.860 61.404 62.300 -0.059 0.000 0.980 30 V CB 1.913 33.380 31.823 -0.594 0.000 1.033 30 V HN 1.147 nan 8.190 nan 0.000 0.429 31 N N 1.129 119.899 118.700 0.116 0.000 2.225 31 N HA 0.742 5.482 4.740 0.000 0.000 0.298 31 N C -1.034 174.565 175.510 0.149 0.000 1.076 31 N CA -0.084 53.033 53.050 0.112 0.000 0.792 31 N CB 2.739 41.317 38.487 0.151 0.000 1.498 31 N HN 1.116 nan 8.380 nan 0.000 0.474 32 D N 0.573 121.042 120.400 0.116 0.000 3.557 32 D HA 0.432 5.072 4.640 0.000 0.000 0.331 32 D C -0.979 175.381 176.300 0.099 0.000 1.442 32 D CA -0.458 53.624 54.000 0.137 0.000 0.971 32 D CB 0.695 41.592 40.800 0.162 0.000 1.423 32 D HN 0.361 nan 8.370 nan 0.000 0.604 33 L N 0.698 121.974 121.223 0.089 0.000 3.209 33 L HA 0.441 4.781 4.340 0.000 0.000 0.279 33 L C 0.039 176.941 176.870 0.055 0.000 1.301 33 L CA -0.082 54.797 54.840 0.065 0.000 1.004 33 L CB 1.045 43.140 42.059 0.060 0.000 1.402 33 L HN 0.244 nan 8.230 nan 0.000 0.577 37 A N 0.582 123.418 122.820 0.026 0.000 1.940 37 A HA -0.249 4.071 4.320 0.000 0.000 0.219 37 A C 1.768 179.381 177.584 0.050 0.000 1.176 37 A CA 2.101 54.154 52.037 0.026 0.000 0.631 37 A CB -1.087 17.919 19.000 0.010 0.000 0.814 37 A HN 0.710 nan 8.150 nan 0.000 0.446 38 N N -0.949 117.779 118.700 0.048 0.000 2.061 38 N HA -0.175 4.565 4.740 0.000 0.000 0.193 38 N C 1.638 177.206 175.510 0.096 0.000 1.030 38 N CA 2.010 55.097 53.050 0.061 0.000 0.856 38 N CB -0.115 38.395 38.487 0.039 0.000 1.023 38 N HN 0.444 nan 8.380 nan 0.000 0.424 39 T N 1.635 116.241 114.554 0.086 0.000 2.777 39 T HA -0.031 4.319 4.350 0.000 0.000 0.266 39 T C 1.986 176.781 174.700 0.158 0.000 1.040 39 T CA 0.708 62.877 62.100 0.115 0.000 1.141 39 T CB -0.141 68.777 68.868 0.083 0.000 0.868 39 T HN 0.194 nan 8.240 nan 0.000 0.444 40 L N 0.707 122.017 121.223 0.145 0.000 2.093 40 L HA -0.049 4.291 4.340 0.000 0.000 0.208 40 L C 3.033 180.010 176.870 0.177 0.000 1.085 40 L CA 1.105 56.065 54.840 0.201 0.000 0.755 40 L CB -0.675 41.516 42.059 0.219 0.000 0.904 40 L HN 0.252 nan 8.230 nan 0.000 0.435 41 A N -0.568 122.329 122.820 0.128 0.000 1.930 41 A HA -0.276 4.044 4.320 0.000 0.000 0.217 41 A C 2.096 179.740 177.584 0.099 0.000 1.175 41 A CA 1.768 53.859 52.037 0.089 0.000 0.627 41 A CB -0.739 18.305 19.000 0.074 0.000 0.815 41 A HN 0.491 nan 8.150 nan 0.000 0.443 42 H N -0.217 118.902 119.070 0.081 0.000 2.357 42 H HA 0.049 4.605 4.556 0.000 0.000 0.301 42 H C 1.726 177.136 175.328 0.137 0.000 1.082 42 H CA 1.801 57.931 56.048 0.137 0.000 1.342 42 H CB -0.199 29.643 29.762 0.132 0.000 1.389 42 H HN 0.360 nan 8.280 nan 0.000 0.511 43 L N -0.601 120.677 121.223 0.091 0.000 2.056 43 L HA -0.125 4.215 4.340 0.000 0.000 0.207 43 L C 2.293 179.115 176.870 -0.081 0.000 1.078 43 L CA 0.771 55.617 54.840 0.010 0.000 0.749 43 L CB -0.315 41.768 42.059 0.040 0.000 0.901 43 L HN 0.305 nan 8.230 nan 0.000 0.433 44 L N 0.018 121.189 121.223 -0.086 0.000 2.141 44 L HA -0.189 4.151 4.340 0.000 0.000 0.209 44 L C 2.457 179.231 176.870 -0.161 0.000 1.094 44 L CA 1.720 56.474 54.840 -0.144 0.000 0.763 44 L CB -0.509 41.484 42.059 -0.109 0.000 0.908 44 L HN 0.114 nan 8.230 nan 0.000 0.437 45 K N -1.610 118.655 120.400 -0.225 0.000 2.076 45 K HA -0.093 4.227 4.320 0.000 0.000 0.204 45 K C -0.426 175.793 176.600 -0.634 0.000 1.051 45 K CA 0.773 56.790 56.287 -0.450 0.000 0.949 45 K CB 0.079 32.222 32.500 -0.594 0.000 0.726 45 K HN 0.235 nan 8.250 nan 0.000 0.443 46 Y N 0.594 120.777 120.300 -0.194 0.000 2.338 46 Y HA 0.262 4.812 4.550 0.000 0.000 0.328 46 Y C -1.171 174.661 175.900 -0.112 0.000 0.965 46 Y CA -1.336 56.667 58.100 -0.161 0.000 1.208 46 Y CB 1.508 39.822 38.460 -0.244 0.000 1.132 46 Y HN -0.033 nan 8.280 nan 0.000 0.469 47 D N 0.552 120.991 120.400 0.065 0.000 2.308 47 D HA 0.340 4.981 4.640 0.000 0.000 0.242 47 D C 0.381 176.708 176.300 0.045 0.000 1.059 47 D CA -0.184 53.848 54.000 0.053 0.000 0.830 47 D CB 1.452 42.299 40.800 0.078 0.000 1.161 47 D HN 0.441 nan 8.370 nan 0.000 0.494 48 S N 1.513 117.231 115.700 0.029 0.000 2.442 48 S HA -0.089 4.381 4.470 0.000 0.000 0.236 48 S C 1.617 176.189 174.600 -0.047 0.000 1.007 48 S CA 0.449 58.653 58.200 0.007 0.000 0.965 48 S CB 0.176 63.388 63.200 0.020 0.000 0.773 48 S HN 0.441 nan 8.310 nan 0.000 0.504 49 V N 0.220 120.069 119.914 -0.108 0.000 2.581 49 V HA 0.063 4.183 4.120 0.000 0.000 0.240 49 V C 1.403 177.243 176.094 -0.423 0.000 1.054 49 V CA 0.794 62.914 62.300 -0.301 0.000 1.076 49 V CB -0.341 31.217 31.823 -0.441 0.000 0.748 49 V HN 0.489 nan 8.190 nan 0.000 0.474 50 H N 0.225 119.294 119.070 -0.001 0.000 2.549 50 H HA 0.449 5.005 4.556 0.000 0.000 0.279 50 H C 1.240 176.569 175.328 0.001 0.000 1.018 50 H CA 0.869 56.917 56.048 0.000 0.000 1.175 50 H CB 0.372 30.138 29.762 0.007 0.000 1.485 50 H HN 0.486 nan 8.280 nan 0.000 0.543 51 G N 1.676 110.514 108.800 0.064 0.000 2.681 51 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 51 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 51 G C -0.425 174.504 174.900 0.048 0.000 1.353 51 G CA -0.841 44.292 45.100 0.055 0.000 0.872 51 G HN 0.330 nan 8.290 nan 0.000 0.557 52 R N -0.522 119.998 120.500 0.033 0.000 2.389 52 R HA 0.389 4.729 4.340 0.000 0.000 0.295 52 R C 0.490 176.756 176.300 -0.057 0.000 1.075 52 R CA -0.705 55.372 56.100 -0.039 0.000 1.005 52 R CB 0.963 31.253 30.300 -0.018 0.000 0.987 52 R HN 0.583 nan 8.270 nan 0.000 0.452 53 L N 2.598 123.752 121.223 -0.114 0.000 2.499 53 L HA -0.037 4.303 4.340 0.000 0.000 0.273 53 L C 0.127 176.971 176.870 -0.045 0.000 1.195 53 L CA 0.524 55.328 54.840 -0.060 0.000 0.882 53 L CB 0.347 42.364 42.059 -0.070 0.000 1.133 53 L HN 0.477 nan 8.230 nan 0.000 0.483 54 D N 4.712 125.109 120.400 -0.006 0.000 2.713 54 D HA 0.561 5.201 4.640 0.000 0.000 0.229 54 D C -0.687 175.618 176.300 0.009 0.000 1.136 54 D CA 0.605 54.605 54.000 -0.001 0.000 1.010 54 D CB -0.256 40.549 40.800 0.009 0.000 1.084 54 D HN 0.777 nan 8.370 nan 0.000 0.495 55 A N 1.711 124.532 122.820 0.002 0.000 2.583 55 A HA 0.403 4.723 4.320 0.000 0.000 0.292 55 A C -0.737 176.850 177.584 0.005 0.000 1.045 55 A CA -0.851 51.197 52.037 0.019 0.000 0.672 55 A CB 1.001 20.033 19.000 0.055 0.000 1.283 55 A HN 0.091 nan 8.150 nan 0.000 0.419 56 E N 0.437 120.647 120.200 0.016 0.000 2.344 56 E HA 0.456 4.806 4.350 0.000 0.000 0.270 56 E C -0.889 175.721 176.600 0.016 0.000 1.021 56 E CA 0.197 56.604 56.400 0.011 0.000 0.887 56 E CB 1.353 31.065 29.700 0.019 0.000 0.997 56 E HN 0.470 nan 8.360 nan 0.000 0.429 57 V N 2.885 122.799 119.914 -0.001 0.000 2.577 57 V HA 0.454 4.574 4.120 0.000 0.000 0.303 57 V C -0.054 176.049 176.094 0.015 0.000 1.042 57 V CA -0.587 61.714 62.300 0.002 0.000 0.872 57 V CB 1.813 33.615 31.823 -0.035 0.000 0.998 57 V HN 0.790 nan 8.190 nan 0.000 0.423 58 S N 3.443 119.159 115.700 0.025 0.000 2.671 58 S HA 0.836 5.306 4.470 0.000 0.000 0.277 58 S C -1.374 173.245 174.600 0.031 0.000 1.165 58 S CA -0.809 57.411 58.200 0.033 0.000 0.822 58 S CB 2.157 65.376 63.200 0.031 0.000 1.150 58 S HN 0.433 nan 8.310 nan 0.000 0.479 59 V N 2.320 122.253 119.914 0.033 0.000 2.378 59 V HA 0.557 4.677 4.120 0.000 0.000 0.288 59 V C -0.750 175.358 176.094 0.022 0.000 1.016 59 V CA -0.599 61.717 62.300 0.027 0.000 0.840 59 V CB 1.099 32.941 31.823 0.032 0.000 0.994 59 V HN 0.921 nan 8.190 nan 0.000 0.431 60 N N 4.139 122.850 118.700 0.018 0.000 2.501 60 N HA 0.591 5.332 4.740 0.000 0.000 0.245 60 N C 0.641 176.158 175.510 0.012 0.000 0.974 60 N CA 1.083 54.143 53.050 0.016 0.000 0.941 60 N CB 1.359 39.856 38.487 0.016 0.000 1.122 60 N HN 0.919 nan 8.380 nan 0.000 0.507 61 G N 4.037 112.844 108.800 0.011 0.000 2.687 61 G HA2 -0.353 3.607 3.960 0.000 0.000 0.303 61 G HA3 -0.353 3.607 3.960 0.000 0.000 0.303 61 G C 0.240 175.145 174.900 0.007 0.000 1.209 61 G CA 0.491 45.596 45.100 0.008 0.000 0.968 61 G HN 0.663 nan 8.290 nan 0.000 0.549 62 N N 1.542 120.245 118.700 0.004 0.000 2.365 62 N HA 0.303 5.043 4.740 0.000 0.000 0.257 62 N C -0.236 175.272 175.510 -0.003 0.000 1.287 62 N CA -0.125 52.925 53.050 0.001 0.000 0.882 62 N CB 0.409 38.895 38.487 -0.002 0.000 1.250 62 N HN 0.511 nan 8.380 nan 0.000 0.507 63 N N 0.045 118.745 118.700 -0.001 0.000 2.469 63 N HA 0.497 5.237 4.740 0.000 0.000 0.286 63 N C -1.180 174.327 175.510 -0.005 0.000 1.275 63 N CA -0.718 52.327 53.050 -0.007 0.000 0.790 63 N CB 2.079 40.565 38.487 -0.001 0.000 1.446 63 N HN -0.147 nan 8.380 nan 0.000 0.501 64 L N 1.000 122.213 121.223 -0.017 0.000 2.375 64 L HA 0.623 4.963 4.340 0.000 0.000 0.268 64 L C -0.687 176.191 176.870 0.014 0.000 1.058 64 L CA -0.830 54.002 54.840 -0.012 0.000 0.803 64 L CB 1.459 43.483 42.059 -0.058 0.000 1.212 64 L HN 0.191 nan 8.230 nan 0.000 0.451 65 V N 2.467 122.397 119.914 0.026 0.000 2.488 65 V HA 0.320 4.440 4.120 0.000 0.000 0.293 65 V C -0.470 175.660 176.094 0.060 0.000 1.027 65 V CA -0.544 61.783 62.300 0.044 0.000 0.862 65 V CB 1.995 33.838 31.823 0.034 0.000 1.008 65 V HN 0.395 nan 8.190 nan 0.000 0.428 66 V N 4.701 124.677 119.914 0.102 0.000 2.357 66 V HA 0.480 4.600 4.120 0.000 0.000 0.284 66 V C 0.515 176.671 176.094 0.103 0.000 1.018 66 V CA -0.760 61.620 62.300 0.134 0.000 0.841 66 V CB 1.395 33.395 31.823 0.295 0.000 0.991 66 V HN 0.957 nan 8.190 nan 0.000 0.437 67 N N 4.251 122.993 118.700 0.070 0.000 2.714 67 N HA -0.230 4.510 4.740 0.000 0.000 0.252 67 N C 1.296 176.830 175.510 0.040 0.000 1.014 67 N CA 1.616 54.694 53.050 0.047 0.000 0.735 67 N CB -0.980 37.533 38.487 0.043 0.000 0.924 67 N HN 1.467 nan 8.380 nan 0.000 0.540 68 G N -1.719 107.105 108.800 0.040 0.000 2.284 68 G HA2 -0.369 3.592 3.960 0.000 0.000 0.261 68 G HA3 -0.369 3.592 3.960 0.000 0.000 0.261 68 G C 0.101 175.023 174.900 0.037 0.000 0.997 68 G CA 0.800 45.920 45.100 0.033 0.000 0.621 68 G HN 0.394 nan 8.290 nan 0.000 0.534 69 K N 1.460 121.889 120.400 0.049 0.000 2.297 69 K HA 0.353 4.674 4.320 0.000 0.000 0.286 69 K C 0.221 176.859 176.600 0.064 0.000 1.053 69 K CA -0.304 56.014 56.287 0.051 0.000 0.940 69 K CB 1.502 34.035 32.500 0.055 0.000 1.019 69 K HN 0.573 nan 8.250 nan 0.000 0.475 70 E N 3.371 123.600 120.200 0.049 0.000 2.283 70 E HA 0.204 4.554 4.350 0.000 0.000 0.278 70 E C -0.617 176.016 176.600 0.055 0.000 1.027 70 E CA -0.562 55.866 56.400 0.046 0.000 0.843 70 E CB 0.682 30.401 29.700 0.031 0.000 1.062 70 E HN 0.282 nan 8.360 nan 0.000 0.401 71 I N 5.704 126.304 120.570 0.050 0.000 2.418 71 I HA 0.272 4.442 4.170 0.000 0.000 0.287 71 I C 0.161 176.279 176.117 0.002 0.000 1.008 71 I CA -0.724 60.604 61.300 0.046 0.000 1.104 71 I CB 1.172 39.210 38.000 0.063 0.000 1.264 71 I HN 0.598 nan 8.210 nan 0.000 0.438 72 I N 5.889 126.466 120.570 0.012 0.000 2.618 72 I HA 0.065 4.235 4.170 0.000 0.000 0.284 72 I C 0.091 176.188 176.117 -0.034 0.000 1.146 72 I CA 0.042 61.342 61.300 -0.001 0.000 1.425 72 I CB 0.757 38.770 38.000 0.021 0.000 1.383 72 I HN 0.183 nan 8.210 nan 0.000 0.562 73 V N 7.608 127.496 119.914 -0.044 0.000 2.384 73 V HA 0.327 4.447 4.120 0.000 0.000 0.287 73 V C 0.057 176.124 176.094 -0.045 0.000 1.020 73 V CA -0.685 61.577 62.300 -0.064 0.000 0.850 73 V CB 1.483 33.270 31.823 -0.060 0.000 0.987 73 V HN 0.661 nan 8.190 nan 0.000 0.436 74 K N 2.908 123.280 120.400 -0.047 0.000 2.221 74 K HA 0.867 5.187 4.320 0.000 0.000 0.243 74 K C -0.251 176.335 176.600 -0.022 0.000 0.968 74 K CA -0.639 55.616 56.287 -0.054 0.000 0.846 74 K CB 2.245 34.679 32.500 -0.110 0.000 1.141 74 K HN 0.674 nan 8.250 nan 0.000 0.434 75 A N 2.302 125.110 122.820 -0.021 0.000 3.365 75 A HA 0.183 4.503 4.320 0.000 0.000 0.258 75 A C -1.015 176.571 177.584 0.003 0.000 0.964 75 A CA -0.530 51.511 52.037 0.007 0.000 0.988 75 A CB 0.318 19.324 19.000 0.010 0.000 1.193 75 A HN 0.485 nan 8.150 nan 0.000 0.508 76 E N 0.645 120.844 120.200 -0.003 0.000 2.113 76 E HA 0.219 4.569 4.350 0.000 0.000 0.273 76 E C 0.755 177.382 176.600 0.046 0.000 0.924 76 E CA -0.500 55.895 56.400 -0.008 0.000 0.764 76 E CB 1.739 31.398 29.700 -0.069 0.000 1.104 76 E HN 0.611 nan 8.360 nan 0.000 0.406 77 R N 2.238 122.772 120.500 0.058 0.000 2.115 77 R HA -0.073 4.267 4.340 0.000 0.000 0.230 77 R C 0.236 176.620 176.300 0.141 0.000 1.111 77 R CA 0.823 56.991 56.100 0.114 0.000 0.976 77 R CB 0.394 30.746 30.300 0.087 0.000 0.870 77 R HN 0.329 nan 8.270 nan 0.000 0.445 78 D N 0.053 120.477 120.400 0.040 0.000 2.317 78 D HA 0.119 4.759 4.640 0.000 0.000 0.234 78 D C -1.962 174.263 176.300 -0.125 0.000 1.112 78 D CA -2.347 51.630 54.000 -0.038 0.000 0.840 78 D CB 1.935 42.705 40.800 -0.049 0.000 1.078 78 D HN -0.034 nan 8.370 nan 0.000 0.486 79 P HA -0.121 nan 4.420 nan 0.000 0.218 79 P C 0.770 177.918 177.300 -0.253 0.000 1.146 79 P CA 0.989 63.888 63.100 -0.336 0.000 0.813 79 P CB 0.338 31.557 31.700 -0.802 0.000 0.778 80 E N -0.780 119.288 120.200 -0.220 0.000 2.265 80 E HA -0.144 4.206 4.350 0.000 0.000 0.196 80 E C 0.797 177.319 176.600 -0.129 0.000 0.996 80 E CA 0.836 57.149 56.400 -0.146 0.000 0.832 80 E CB -0.642 28.989 29.700 -0.115 0.000 0.756 80 E HN 0.526 nan 8.360 nan 0.000 0.491 81 N N 0.096 118.708 118.700 -0.146 0.000 2.268 81 N HA 0.113 4.853 4.740 0.000 0.000 0.204 81 N C 1.083 176.458 175.510 -0.224 0.000 1.124 81 N CA -0.222 52.740 53.050 -0.145 0.000 0.838 81 N CB 0.397 38.819 38.487 -0.108 0.000 0.994 81 N HN 0.040 nan 8.380 nan 0.000 0.489 82 L N 0.637 121.655 121.223 -0.342 0.000 2.395 82 L HA 0.139 4.479 4.340 0.000 0.000 0.218 82 L C 1.069 177.552 176.870 -0.645 0.000 1.130 82 L CA -0.068 54.378 54.840 -0.657 0.000 0.826 82 L CB -0.281 41.093 42.059 -1.141 0.000 0.941 82 L HN 0.140 nan 8.230 nan 0.000 0.451 83 A N -0.607 122.001 122.820 -0.353 0.000 2.640 83 A HA -0.242 4.078 4.320 0.000 0.000 0.300 83 A C 0.894 178.431 177.584 -0.077 0.000 1.499 83 A CA 0.984 52.922 52.037 -0.165 0.000 0.759 83 A CB -2.323 16.602 19.000 -0.125 0.000 1.048 83 A HN 0.661 nan 8.150 nan 0.000 0.450 84 W N -0.732 120.586 121.300 0.030 0.000 2.338 84 W HA -0.014 4.646 4.660 0.000 0.000 0.304 84 W C 2.288 178.815 176.519 0.014 0.000 1.212 84 W CA 1.035 58.395 57.345 0.026 0.000 1.264 84 W CB -0.432 29.050 29.460 0.038 0.000 1.142 84 W HN 0.681 nan 8.180 nan 0.000 0.512 85 G N 0.175 109.122 108.800 0.244 0.000 2.440 85 G HA2 -0.323 3.638 3.960 0.000 0.000 0.218 85 G HA3 -0.323 3.638 3.960 0.000 0.000 0.218 85 G C 1.410 176.367 174.900 0.095 0.000 1.154 85 G CA 1.201 46.383 45.100 0.138 0.000 0.767 85 G HN 0.224 nan 8.290 nan 0.000 0.552 86 E N 0.914 121.157 120.200 0.073 0.000 2.171 86 E HA -0.159 4.191 4.350 0.000 0.000 0.197 86 E C 2.265 178.896 176.600 0.052 0.000 0.997 86 E CA 1.194 57.620 56.400 0.043 0.000 0.810 86 E CB -0.186 29.523 29.700 0.015 0.000 0.738 86 E HN 0.703 nan 8.360 nan 0.000 0.467 87 I N -4.292 116.329 120.570 0.084 0.000 3.941 87 I HA 0.414 4.584 4.170 0.000 0.000 0.335 87 I C 1.082 177.252 176.117 0.089 0.000 1.402 87 I CA 0.318 61.669 61.300 0.084 0.000 1.112 87 I CB 0.410 38.471 38.000 0.101 0.000 1.043 87 I HN 0.046 nan 8.210 nan 0.000 0.395 88 G N 1.781 110.633 108.800 0.087 0.000 2.160 88 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 88 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 88 G C 0.134 175.071 174.900 0.061 0.000 1.008 88 G CA 0.194 45.332 45.100 0.064 0.000 0.724 88 G HN 0.316 nan 8.290 nan 0.000 0.514 89 V N 1.121 121.098 119.914 0.105 0.000 2.415 89 V HA 0.217 4.337 4.120 0.000 0.000 0.267 89 V C 1.053 177.130 176.094 -0.028 0.000 1.042 89 V CA 0.434 62.755 62.300 0.035 0.000 1.000 89 V CB 1.286 33.163 31.823 0.090 0.000 1.015 89 V HN 0.311 nan 8.190 nan 0.000 0.478 90 D N 3.902 124.263 120.400 -0.065 0.000 2.277 90 D HA 0.220 4.860 4.640 0.000 0.000 0.209 90 D C 0.466 176.697 176.300 -0.115 0.000 0.970 90 D CA 0.956 54.919 54.000 -0.062 0.000 0.874 90 D CB 0.738 41.517 40.800 -0.035 0.000 0.982 90 D HN 0.422 nan 8.370 nan 0.000 0.504 91 I N 1.226 121.692 120.570 -0.173 0.000 2.436 91 I HA 0.233 4.404 4.170 0.000 0.000 0.289 91 I C -0.737 175.166 176.117 -0.357 0.000 1.010 91 I CA -0.748 60.429 61.300 -0.205 0.000 1.098 91 I CB 2.883 40.799 38.000 -0.141 0.000 1.266 91 I HN -0.399 nan 8.210 nan 0.000 0.434 92 V N 6.887 126.549 119.914 -0.420 0.000 2.495 92 V HA 0.344 4.464 4.120 0.000 0.000 0.298 92 V C -0.101 175.780 176.094 -0.356 0.000 1.031 92 V CA -0.738 61.196 62.300 -0.609 0.000 0.871 92 V CB 2.314 33.548 31.823 -0.983 0.000 0.988 92 V HN 0.375 nan 8.190 nan 0.000 0.432 93 V N 3.953 123.706 119.914 -0.269 0.000 2.348 93 V HA 0.292 4.412 4.120 0.000 0.000 0.270 93 V C 0.193 176.256 176.094 -0.051 0.000 1.037 93 V CA -0.456 61.781 62.300 -0.105 0.000 0.872 93 V CB 1.324 33.127 31.823 -0.034 0.000 1.002 93 V HN 0.924 nan 8.190 nan 0.000 0.464 94 E N 4.332 124.538 120.200 0.010 0.000 1.941 94 E HA 0.228 4.578 4.350 0.000 0.000 0.275 94 E C 0.499 177.204 176.600 0.175 0.000 1.113 94 E CA -0.129 56.357 56.400 0.144 0.000 0.878 94 E CB 0.532 30.382 29.700 0.250 0.000 1.070 94 E HN 0.651 nan 8.360 nan 0.000 0.399 95 S N 1.505 117.312 115.700 0.178 0.000 2.751 95 S HA 0.062 4.532 4.470 0.000 0.000 0.247 95 S C 0.944 175.619 174.600 0.124 0.000 1.103 95 S CA -0.011 58.279 58.200 0.150 0.000 1.090 95 S CB -0.070 63.222 63.200 0.154 0.000 0.928 95 S HN 0.445 nan 8.310 nan 0.000 0.502 96 T N -2.516 112.104 114.554 0.110 0.000 3.035 96 T HA 0.415 4.765 4.350 0.000 0.000 0.259 96 T C 1.815 176.474 174.700 -0.068 0.000 1.078 96 T CA 0.948 63.058 62.100 0.017 0.000 1.132 96 T CB -0.517 68.310 68.868 -0.069 0.000 0.900 96 T HN 1.353 nan 8.240 nan 0.000 0.480 97 G N 1.621 110.386 108.800 -0.058 0.000 2.176 97 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 97 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 97 G C 1.104 175.913 174.900 -0.153 0.000 0.979 97 G CA 0.247 45.306 45.100 -0.068 0.000 0.641 97 G HN 0.483 nan 8.290 nan 0.000 0.530 98 R N -0.754 119.535 120.500 -0.352 0.000 2.307 98 R HA 0.338 4.678 4.340 0.000 0.000 0.200 98 R C 0.403 176.408 176.300 -0.493 0.000 0.893 98 R CA 0.214 55.987 56.100 -0.545 0.000 1.042 98 R CB -0.063 29.691 30.300 -0.910 0.000 1.059 98 R HN 0.420 nan 8.270 nan 0.000 0.530 99 F N 1.015 121.011 119.950 0.078 0.000 2.798 99 F HA 0.240 4.767 4.527 0.000 0.000 0.333 99 F C 1.300 177.151 175.800 0.085 0.000 1.324 99 F CA -0.809 57.239 58.000 0.080 0.000 1.183 99 F CB 0.256 39.319 39.000 0.105 0.000 1.132 99 F HN -0.149 nan 8.300 nan 0.000 0.521 100 T N -3.284 111.377 114.554 0.178 0.000 3.067 100 T HA 0.084 4.435 4.350 0.000 0.000 0.261 100 T C 0.800 175.572 174.700 0.120 0.000 1.110 100 T CA 0.214 62.393 62.100 0.132 0.000 1.113 100 T CB -0.009 68.905 68.868 0.077 0.000 0.917 100 T HN 0.118 nan 8.240 nan 0.000 0.499 101 K N 1.342 121.819 120.400 0.129 0.000 2.249 101 K HA 0.328 4.648 4.320 0.000 0.000 0.280 101 K C 1.274 177.936 176.600 0.103 0.000 1.033 101 K CA -0.602 55.745 56.287 0.099 0.000 0.946 101 K CB 1.203 33.757 32.500 0.089 0.000 1.005 101 K HN 0.032 nan 8.250 nan 0.000 0.469 102 R N 2.589 123.137 120.500 0.081 0.000 2.105 102 R HA -0.206 4.134 4.340 0.000 0.000 0.239 102 R C 1.742 178.081 176.300 0.065 0.000 1.135 102 R CA 2.149 58.296 56.100 0.078 0.000 0.967 102 R CB 0.056 30.396 30.300 0.067 0.000 0.861 102 R HN 0.791 nan 8.270 nan 0.000 0.442 103 E N -0.362 119.870 120.200 0.052 0.000 2.209 103 E HA -0.211 4.139 4.350 0.000 0.000 0.196 103 E C 0.699 177.302 176.600 0.005 0.000 0.993 103 E CA 1.429 57.847 56.400 0.030 0.000 0.819 103 E CB -0.053 29.664 29.700 0.029 0.000 0.745 103 E HN 0.415 nan 8.360 nan 0.000 0.477 104 D N 1.048 121.463 120.400 0.026 0.000 2.269 104 D HA 0.063 4.704 4.640 0.000 0.000 0.220 104 D C 2.050 178.284 176.300 -0.111 0.000 0.962 104 D CA 1.227 55.198 54.000 -0.048 0.000 0.884 104 D CB -0.149 40.730 40.800 0.132 0.000 1.023 104 D HN 0.288 nan 8.370 nan 0.000 0.484 105 A N 1.439 124.294 122.820 0.059 0.000 1.972 105 A HA -0.059 4.261 4.320 0.000 0.000 0.219 105 A C 2.225 179.869 177.584 0.100 0.000 1.169 105 A CA 1.863 53.984 52.037 0.141 0.000 0.635 105 A CB -0.519 18.602 19.000 0.202 0.000 0.810 105 A HN 0.222 nan 8.150 nan 0.000 0.446 106 A N -0.368 122.483 122.820 0.051 0.000 2.172 106 A HA -0.075 4.245 4.320 0.000 0.000 0.216 106 A C 1.934 179.524 177.584 0.009 0.000 1.154 106 A CA 1.480 53.551 52.037 0.055 0.000 0.701 106 A CB -0.370 18.660 19.000 0.049 0.000 0.789 106 A HN 0.574 nan 8.150 nan 0.000 0.465 107 K N -0.872 119.468 120.400 -0.101 0.000 2.211 107 K HA -0.112 4.208 4.320 0.000 0.000 0.203 107 K C 1.636 178.190 176.600 -0.078 0.000 1.050 107 K CA 1.130 57.324 56.287 -0.155 0.000 0.945 107 K CB -0.228 32.082 32.500 -0.317 0.000 0.732 107 K HN 0.585 nan 8.250 nan 0.000 0.451 108 H N 0.725 119.855 119.070 0.100 0.000 2.389 108 H HA -0.052 4.504 4.556 0.000 0.000 0.299 108 H C 2.104 177.561 175.328 0.214 0.000 1.081 108 H CA 1.069 57.274 56.048 0.262 0.000 1.345 108 H CB -0.070 29.815 29.762 0.204 0.000 1.393 108 H HN 0.142 nan 8.280 nan 0.000 0.520 109 L N 0.450 121.802 121.223 0.216 0.000 2.093 109 L HA -0.131 4.209 4.340 0.000 0.000 0.208 109 L C 2.368 179.297 176.870 0.098 0.000 1.085 109 L CA 1.070 55.987 54.840 0.128 0.000 0.755 109 L CB -0.349 41.757 42.059 0.079 0.000 0.904 109 L HN 0.216 nan 8.230 nan 0.000 0.435 110 E N 0.446 120.690 120.200 0.072 0.000 2.153 110 E HA -0.193 4.157 4.350 0.000 0.000 0.194 110 E C 2.047 178.680 176.600 0.056 0.000 0.988 110 E CA 1.124 57.547 56.400 0.039 0.000 0.811 110 E CB -0.139 29.563 29.700 0.004 0.000 0.746 110 E HN 0.479 nan 8.360 nan 0.000 0.466 111 A N -0.207 122.676 122.820 0.105 0.000 2.235 111 A HA 0.242 4.562 4.320 0.000 0.000 0.208 111 A C 1.663 179.350 177.584 0.172 0.000 1.172 111 A CA 0.953 53.055 52.037 0.109 0.000 0.786 111 A CB -0.149 18.908 19.000 0.094 0.000 0.804 111 A HN 0.369 nan 8.150 nan 0.000 0.479 112 G N -2.271 106.632 108.800 0.173 0.000 2.284 112 G HA2 0.158 4.118 3.960 0.000 0.000 0.201 112 G HA3 0.158 4.118 3.960 0.000 0.000 0.201 112 G C 0.525 175.521 174.900 0.159 0.000 0.998 112 G CA 0.057 45.250 45.100 0.155 0.000 0.651 112 G HN 1.455 nan 8.290 nan 0.000 0.489 113 A N 0.208 123.150 122.820 0.203 0.000 2.366 113 A HA 0.706 5.026 4.320 0.000 0.000 0.249 113 A C 1.170 178.771 177.584 0.029 0.000 1.084 113 A CA 1.117 53.187 52.037 0.055 0.000 0.794 113 A CB 0.383 19.321 19.000 -0.103 0.000 1.034 113 A HN 0.343 nan 8.150 nan 0.000 0.491 114 K N -0.228 120.167 120.400 -0.007 0.000 2.335 114 K HA 0.132 4.452 4.320 0.000 0.000 0.195 114 K C -0.298 176.321 176.600 0.033 0.000 1.058 114 K CA 0.614 56.900 56.287 -0.002 0.000 0.988 114 K CB 0.242 32.742 32.500 0.001 0.000 0.880 114 K HN 0.462 nan 8.250 nan 0.000 0.513 115 K N 1.142 121.554 120.400 0.020 0.000 2.498 115 K HA 0.389 4.709 4.320 0.000 0.000 0.254 115 K C -1.194 175.399 176.600 -0.010 0.000 0.933 115 K CA -0.655 55.669 56.287 0.061 0.000 0.806 115 K CB 2.823 35.365 32.500 0.070 0.000 1.301 115 K HN -0.252 nan 8.250 nan 0.000 0.432 116 V N 3.360 123.295 119.914 0.035 0.000 2.540 116 V HA 0.508 4.628 4.120 0.000 0.000 0.302 116 V C -0.158 175.942 176.094 0.010 0.000 1.035 116 V CA -0.837 61.461 62.300 -0.003 0.000 0.873 116 V CB 1.849 33.725 31.823 0.088 0.000 0.992 116 V HN 0.609 nan 8.190 nan 0.000 0.428 117 I N 5.556 126.108 120.570 -0.029 0.000 2.354 117 I HA 0.420 4.590 4.170 0.000 0.000 0.286 117 I C -0.278 175.862 176.117 0.039 0.000 1.007 117 I CA -0.302 60.992 61.300 -0.011 0.000 1.167 117 I CB 1.353 39.321 38.000 -0.053 0.000 1.320 117 I HN 0.454 nan 8.210 nan 0.000 0.458 118 I N 5.609 126.226 120.570 0.077 0.000 2.396 118 I HA 0.020 4.190 4.170 0.000 0.000 0.289 118 I C 1.212 177.420 176.117 0.152 0.000 1.056 118 I CA 0.031 61.404 61.300 0.122 0.000 1.365 118 I CB 1.141 39.215 38.000 0.124 0.000 1.407 118 I HN 0.632 nan 8.210 nan 0.000 0.509 119 S N 5.319 121.132 115.700 0.189 0.000 3.033 119 S HA 0.547 5.017 4.470 0.000 0.000 0.258 119 S C 0.153 174.893 174.600 0.233 0.000 1.207 119 S CA -0.199 58.197 58.200 0.327 0.000 1.248 119 S CB -0.379 63.012 63.200 0.318 0.000 0.932 119 S HN 0.775 nan 8.310 nan 0.000 0.472 120 A N 0.437 123.364 122.820 0.180 0.000 2.522 120 A HA 0.716 5.036 4.320 0.000 0.000 0.291 120 A C -3.275 174.354 177.584 0.074 0.000 1.039 120 A CA -1.451 50.625 52.037 0.064 0.000 0.643 120 A CB -0.112 18.899 19.000 0.019 0.000 1.310 120 A HN 0.301 nan 8.150 nan 0.000 0.436 121 P HA 0.293 nan 4.420 nan 0.000 0.272 121 P C -0.843 176.483 177.300 0.042 0.000 1.248 121 P CA 0.117 63.238 63.100 0.036 0.000 0.799 121 P CB 0.378 32.088 31.700 0.016 0.000 0.997 122 K N 1.689 122.116 120.400 0.045 0.000 2.581 122 K HA 0.222 4.542 4.320 0.000 0.000 0.249 122 K C -0.688 175.936 176.600 0.039 0.000 0.966 122 K CA -0.450 55.860 56.287 0.037 0.000 0.811 122 K CB 0.449 32.973 32.500 0.039 0.000 1.223 122 K HN 0.412 nan 8.250 nan 0.000 0.438 123 N N 2.008 120.725 118.700 0.029 0.000 2.741 123 N HA -0.161 4.579 4.740 0.000 0.000 0.250 123 N C -0.459 175.069 175.510 0.031 0.000 1.115 123 N CA 1.453 54.520 53.050 0.029 0.000 0.724 123 N CB -0.530 37.978 38.487 0.034 0.000 1.090 123 N HN 0.866 nan 8.380 nan 0.000 0.558 124 E N 0.908 121.122 120.200 0.024 0.000 2.390 124 E HA 0.072 4.422 4.350 0.000 0.000 0.261 124 E C 0.388 176.981 176.600 -0.012 0.000 1.076 124 E CA 0.022 56.434 56.400 0.020 0.000 0.905 124 E CB 0.721 30.431 29.700 0.016 0.000 0.984 124 E HN -0.031 nan 8.360 nan 0.000 0.427 125 D N 1.131 121.519 120.400 -0.021 0.000 2.218 125 D HA 0.087 4.727 4.640 0.000 0.000 0.204 125 D C 0.654 176.783 176.300 -0.285 0.000 0.976 125 D CA 1.066 55.022 54.000 -0.073 0.000 0.853 125 D CB 0.222 41.022 40.800 -0.000 0.000 0.939 125 D HN 0.466 nan 8.370 nan 0.000 0.481 126 I N -1.146 119.265 120.570 -0.265 0.000 2.763 126 I HA 0.024 4.194 4.170 0.000 0.000 0.292 126 I C -1.571 174.470 176.117 -0.128 0.000 1.610 126 I CA -0.228 60.897 61.300 -0.291 0.000 1.002 126 I CB 2.100 39.720 38.000 -0.633 0.000 1.416 126 I HN -0.352 nan 8.210 nan 0.000 0.479 127 T N 7.027 121.534 114.554 -0.079 0.000 2.794 127 T HA 0.670 5.020 4.350 0.000 0.000 0.280 127 T C -0.492 174.187 174.700 -0.036 0.000 0.987 127 T CA -0.236 61.842 62.100 -0.037 0.000 0.993 127 T CB 0.959 69.816 68.868 -0.019 0.000 0.939 127 T HN 0.271 nan 8.240 nan 0.000 0.449 128 I N 2.443 122.991 120.570 -0.036 0.000 2.608 128 I HA 0.558 4.728 4.170 0.000 0.000 0.295 128 I C -0.815 175.262 176.117 -0.066 0.000 1.049 128 I CA -1.189 60.079 61.300 -0.053 0.000 1.063 128 I CB 2.373 40.330 38.000 -0.073 0.000 1.248 128 I HN 0.240 nan 8.210 nan 0.000 0.424 129 V N 6.024 125.892 119.914 -0.077 0.000 2.380 129 V HA 0.305 4.425 4.120 0.000 0.000 0.286 129 V C 0.188 176.215 176.094 -0.111 0.000 1.015 129 V CA -0.730 61.523 62.300 -0.079 0.000 0.834 129 V CB 1.480 33.268 31.823 -0.058 0.000 1.009 129 V HN 0.605 nan 8.190 nan 0.000 0.428 130 M N 3.228 122.744 119.600 -0.139 0.000 2.261 130 M HA 0.202 4.682 4.480 0.000 0.000 0.350 130 M C 1.477 177.709 176.300 -0.114 0.000 1.343 130 M CA 1.468 56.668 55.300 -0.167 0.000 1.003 130 M CB -0.614 31.890 32.600 -0.161 0.000 1.848 130 M HN 1.056 nan 8.290 nan 0.000 0.456 131 G N 2.548 111.276 108.800 -0.120 0.000 2.195 131 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 131 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 131 G C 0.503 175.369 174.900 -0.057 0.000 0.984 131 G CA 0.260 45.318 45.100 -0.070 0.000 0.633 131 G HN 0.553 nan 8.290 nan 0.000 0.525 132 V N 0.365 120.237 119.914 -0.070 0.000 3.058 132 V HA 0.254 4.374 4.120 0.000 0.000 0.233 132 V C 1.346 177.412 176.094 -0.047 0.000 1.255 132 V CA 1.595 63.863 62.300 -0.052 0.000 1.267 132 V CB 0.489 32.279 31.823 -0.056 0.000 1.049 132 V HN 0.703 nan 8.190 nan 0.000 0.486 133 N N 0.291 118.954 118.700 -0.061 0.000 2.381 133 N HA -0.024 4.716 4.740 0.000 0.000 0.257 133 N C 1.307 176.794 175.510 -0.038 0.000 1.409 133 N CA 0.121 53.150 53.050 -0.035 0.000 0.836 133 N CB -0.049 38.428 38.487 -0.018 0.000 1.384 133 N HN 0.506 nan 8.380 nan 0.000 0.490 134 Q N 1.084 120.806 119.800 -0.130 0.000 2.234 134 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 134 Q C 0.357 176.382 176.000 0.042 0.000 0.980 134 Q CA 2.128 57.792 55.803 -0.231 0.000 0.869 134 Q CB -0.694 27.570 28.738 -0.790 0.000 0.912 134 Q HN 0.571 nan 8.270 nan 0.000 0.436 135 D N 0.636 121.085 120.400 0.082 0.000 2.310 135 D HA -0.140 4.500 4.640 0.000 0.000 0.212 135 D C 1.320 177.720 176.300 0.168 0.000 0.965 135 D CA 0.735 54.842 54.000 0.178 0.000 0.879 135 D CB 0.086 40.950 40.800 0.106 0.000 0.921 135 D HN 0.025 nan 8.370 nan 0.000 0.510 136 K N -0.520 119.970 120.400 0.151 0.000 2.459 136 K HA 0.010 4.330 4.320 0.000 0.000 0.193 136 K C 0.433 177.193 176.600 0.268 0.000 1.030 136 K CA -0.062 56.319 56.287 0.157 0.000 1.026 136 K CB -0.458 32.109 32.500 0.111 0.000 0.809 136 K HN 0.379 nan 8.250 nan 0.000 0.504 137 Y N 3.014 123.439 120.300 0.209 0.000 2.262 137 Y HA 0.015 4.565 4.550 0.000 0.000 0.402 137 Y C -1.379 174.628 175.900 0.177 0.000 1.320 137 Y CA -0.584 57.708 58.100 0.319 0.000 1.895 137 Y CB 0.219 38.858 38.460 0.298 0.000 1.662 137 Y HN -0.096 nan 8.280 nan 0.000 0.671 138 P HA 0.208 nan 4.420 nan 0.000 0.411 138 P C 0.211 177.379 177.300 -0.220 0.000 1.133 138 P CA 0.495 63.307 63.100 -0.481 0.000 1.549 138 P CB 1.245 32.840 31.700 -0.176 0.000 1.380 139 K N 0.495 120.739 120.400 -0.260 0.000 2.167 139 K HA 0.197 4.517 4.320 0.000 0.000 0.203 139 K C 1.836 178.340 176.600 -0.161 0.000 1.052 139 K CA 1.495 57.707 56.287 -0.125 0.000 0.956 139 K CB -0.026 32.398 32.500 -0.127 0.000 0.735 139 K HN 0.025 nan 8.250 nan 0.000 0.451 140 A N 0.194 122.769 122.820 -0.407 0.000 2.358 140 A HA 0.114 4.434 4.320 0.000 0.000 0.223 140 A C -0.148 177.118 177.584 -0.529 0.000 1.218 140 A CA -0.201 51.583 52.037 -0.422 0.000 0.942 140 A CB 0.009 18.820 19.000 -0.315 0.000 1.005 140 A HN 0.222 nan 8.150 nan 0.000 0.514 141 H N -0.104 118.634 119.070 -0.554 0.000 2.641 141 H HA 0.397 4.953 4.556 0.000 0.000 0.295 141 H C 0.160 175.348 175.328 -0.233 0.000 1.070 141 H CA -0.687 55.174 56.048 -0.313 0.000 1.257 141 H CB 0.705 30.447 29.762 -0.034 0.000 1.393 141 H HN 0.361 nan 8.280 nan 0.000 0.464 142 H N 1.715 120.930 119.070 0.242 0.000 2.695 142 H HA 0.139 4.695 4.556 0.000 0.000 0.267 142 H C 0.154 175.566 175.328 0.140 0.000 0.973 142 H CA 0.230 56.383 56.048 0.175 0.000 1.223 142 H CB 1.018 30.850 29.762 0.116 0.000 1.442 142 H HN 0.259 nan 8.280 nan 0.000 0.478 143 V N 3.167 123.204 119.914 0.207 0.000 2.313 143 V HA 0.252 4.372 4.120 0.000 0.000 0.278 143 V C -0.465 175.685 176.094 0.092 0.000 1.017 143 V CA -0.470 61.915 62.300 0.141 0.000 0.823 143 V CB 1.153 33.053 31.823 0.128 0.000 1.010 143 V HN 0.016 nan 8.190 nan 0.000 0.443 144 I N 3.595 124.209 120.570 0.074 0.000 2.562 144 I HA 0.547 4.717 4.170 0.000 0.000 0.301 144 I C 0.288 176.419 176.117 0.025 0.000 1.003 144 I CA -0.011 61.307 61.300 0.031 0.000 1.127 144 I CB 2.140 40.143 38.000 0.005 0.000 1.304 144 I HN 0.533 nan 8.210 nan 0.000 0.446 145 S N 3.494 119.202 115.700 0.014 0.000 2.472 145 S HA 0.348 4.819 4.470 0.000 0.000 0.303 145 S C 0.295 174.912 174.600 0.029 0.000 1.099 145 S CA -0.604 57.620 58.200 0.040 0.000 1.077 145 S CB 0.585 63.810 63.200 0.042 0.000 1.031 145 S HN 0.745 nan 8.310 nan 0.000 0.487 146 N N 3.019 121.759 118.700 0.068 0.000 2.268 146 N HA 0.291 5.031 4.740 0.000 0.000 0.204 146 N C 0.606 176.222 175.510 0.177 0.000 1.124 146 N CA 0.470 53.537 53.050 0.028 0.000 0.838 146 N CB -0.086 38.321 38.487 -0.133 0.000 0.994 146 N HN 0.904 nan 8.380 nan 0.000 0.489 147 A N 0.379 123.302 122.820 0.171 0.000 6.086 147 A HA -0.225 4.095 4.320 0.000 0.000 0.252 147 A C 0.125 177.835 177.584 0.212 0.000 2.197 147 A CA 0.595 52.726 52.037 0.156 0.000 0.706 147 A CB -1.872 17.190 19.000 0.102 0.000 1.023 147 A HN 0.572 nan 8.150 nan 0.000 0.358 148 S N -1.013 114.749 115.700 0.103 0.000 2.681 148 S HA 0.676 5.146 4.470 0.000 0.000 0.299 148 S C 1.194 175.801 174.600 0.012 0.000 1.113 148 S CA 0.688 58.862 58.200 -0.044 0.000 1.013 148 S CB 1.634 64.817 63.200 -0.030 0.000 1.076 148 S HN 2.443 nan 8.310 nan 0.000 0.534 149 S N 0.783 116.428 115.700 -0.092 0.000 2.402 149 S HA -0.115 4.355 4.470 0.000 0.000 0.229 149 S C 1.563 176.167 174.600 0.006 0.000 1.021 149 S CA 1.519 59.799 58.200 0.134 0.000 0.974 149 S CB -1.488 61.855 63.200 0.239 0.000 0.800 149 S HN 0.784 nan 8.310 nan 0.000 0.484 150 T N 2.060 116.628 114.554 0.023 0.000 2.777 150 T HA -0.057 4.293 4.350 0.000 0.000 0.266 150 T C 1.933 176.503 174.700 -0.216 0.000 1.040 150 T CA 1.906 63.902 62.100 -0.174 0.000 1.141 150 T CB -0.947 67.967 68.868 0.075 0.000 0.868 150 T HN 0.569 nan 8.240 nan 0.000 0.444 151 T N 2.340 116.837 114.554 -0.095 0.000 2.821 151 T HA -0.053 4.297 4.350 0.000 0.000 0.267 151 T C 1.956 176.591 174.700 -0.107 0.000 1.046 151 T CA 0.705 62.749 62.100 -0.094 0.000 1.139 151 T CB -0.288 68.557 68.868 -0.039 0.000 0.871 151 T HN 0.377 nan 8.240 nan 0.000 0.454 152 N N 0.407 119.076 118.700 -0.053 0.000 2.381 152 N HA -0.081 4.659 4.740 0.000 0.000 0.182 152 N C 2.077 177.527 175.510 -0.099 0.000 1.025 152 N CA 0.760 53.792 53.050 -0.030 0.000 0.888 152 N CB -0.208 38.334 38.487 0.092 0.000 0.965 152 N HN 0.401 nan 8.380 nan 0.000 0.438 153 C N 0.114 119.271 119.300 -0.238 0.000 2.522 153 C HA 0.111 4.571 4.460 0.000 0.000 0.280 153 C C 2.609 177.502 174.990 -0.162 0.000 1.303 153 C CA -0.016 58.850 59.018 -0.253 0.000 1.709 153 C CB -1.014 26.284 27.740 -0.737 0.000 2.071 153 C HN 0.320 nan 8.230 nan 0.000 0.492 154 L N 2.415 123.458 121.223 -0.301 0.000 2.023 154 L HA 0.201 4.541 4.340 0.000 0.000 0.205 154 L C 2.712 179.181 176.870 -0.668 0.000 1.073 154 L CA 2.630 57.126 54.840 -0.573 0.000 0.745 154 L CB -1.326 40.506 42.059 -0.378 0.000 0.900 154 L HN 0.365 nan 8.230 nan 0.000 0.435 155 A N 0.234 122.844 122.820 -0.351 0.000 1.884 155 A HA -0.211 4.109 4.320 0.000 0.000 0.219 155 A C 0.203 177.657 177.584 -0.218 0.000 1.197 155 A CA 2.474 54.359 52.037 -0.253 0.000 0.637 155 A CB -2.248 16.663 19.000 -0.148 0.000 0.827 155 A HN 0.457 nan 8.150 nan 0.000 0.450 156 P HA -0.186 nan 4.420 nan 0.000 0.214 156 P C 1.447 178.759 177.300 0.019 0.000 1.163 156 P CA 1.726 64.803 63.100 -0.038 0.000 0.889 156 P CB -0.255 31.462 31.700 0.027 0.000 0.790 157 F N -1.601 118.353 119.950 0.006 0.000 2.615 157 F HA 0.364 4.891 4.527 0.000 0.000 0.297 157 F C 1.882 177.705 175.800 0.037 0.000 1.124 157 F CA 0.389 58.407 58.000 0.029 0.000 1.451 157 F CB -1.438 37.585 39.000 0.038 0.000 1.103 157 F HN -0.186 nan 8.300 nan 0.000 0.569 158 A N 1.376 123.968 122.820 -0.381 0.000 1.929 158 A HA -0.107 4.213 4.320 0.000 0.000 0.216 158 A C 2.396 179.964 177.584 -0.027 0.000 1.176 158 A CA 1.445 53.349 52.037 -0.221 0.000 0.628 158 A CB -0.711 18.085 19.000 -0.339 0.000 0.816 158 A HN 0.479 nan 8.150 nan 0.000 0.444 159 K N 0.071 120.449 120.400 -0.037 0.000 2.002 159 K HA -0.123 4.197 4.320 0.000 0.000 0.209 159 K C 1.763 178.392 176.600 0.048 0.000 1.048 159 K CA 1.891 58.189 56.287 0.018 0.000 0.930 159 K CB -0.355 32.141 32.500 -0.006 0.000 0.714 159 K HN 0.198 nan 8.250 nan 0.000 0.438 160 V N 2.050 121.998 119.914 0.055 0.000 2.287 160 V HA -0.267 3.853 4.120 0.000 0.000 0.248 160 V C 2.417 178.522 176.094 0.017 0.000 1.053 160 V CA 1.751 64.071 62.300 0.032 0.000 1.027 160 V CB -0.474 31.399 31.823 0.084 0.000 0.646 160 V HN 0.329 nan 8.190 nan 0.000 0.447 161 L N -0.659 120.656 121.223 0.153 0.000 2.046 161 L HA -0.194 4.146 4.340 0.000 0.000 0.208 161 L C 2.630 179.618 176.870 0.197 0.000 1.077 161 L CA 1.987 56.984 54.840 0.261 0.000 0.747 161 L CB -0.807 41.454 42.059 0.337 0.000 0.896 161 L HN 0.424 nan 8.230 nan 0.000 0.432 162 H N 0.485 119.582 119.070 0.046 0.000 2.333 162 H HA -0.117 4.439 4.556 0.000 0.000 0.302 162 H C 2.117 177.429 175.328 -0.027 0.000 1.075 162 H CA 1.705 57.766 56.048 0.022 0.000 1.348 162 H CB 0.155 29.918 29.762 0.002 0.000 1.393 162 H HN 0.286 nan 8.280 nan 0.000 0.509 163 E N -0.568 119.551 120.200 -0.133 0.000 2.150 163 E HA -0.178 4.173 4.350 0.000 0.000 0.193 163 E C 2.011 178.450 176.600 -0.267 0.000 0.985 163 E CA 0.971 57.241 56.400 -0.216 0.000 0.814 163 E CB 0.112 29.739 29.700 -0.121 0.000 0.752 163 E HN 0.394 nan 8.360 nan 0.000 0.466 164 Q N -0.860 118.719 119.800 -0.369 0.000 2.204 164 Q HA 0.015 4.355 4.340 0.000 0.000 0.198 164 Q C 0.805 176.348 176.000 -0.762 0.000 0.946 164 Q CA 1.085 56.479 55.803 -0.682 0.000 0.859 164 Q CB 0.381 28.465 28.738 -1.091 0.000 0.946 164 Q HN 0.225 nan 8.270 nan 0.000 0.474 165 F N -2.079 117.860 119.950 -0.019 0.000 2.834 165 F HA 0.481 5.008 4.527 0.000 0.000 0.332 165 F C 0.653 176.446 175.800 -0.011 0.000 1.056 165 F CA 0.153 58.149 58.000 -0.007 0.000 1.178 165 F CB 0.529 39.542 39.000 0.022 0.000 1.037 165 F HN -0.062 nan 8.300 nan 0.000 0.580 166 G N 2.371 111.227 108.800 0.093 0.000 3.285 166 G HA2 -0.204 3.757 3.960 0.000 0.000 0.685 166 G HA3 -0.204 3.757 3.960 0.000 0.000 0.685 166 G C -0.764 174.297 174.900 0.269 0.000 0.938 166 G CA -0.817 44.335 45.100 0.087 0.000 0.778 166 G HN 0.207 nan 8.290 nan 0.000 0.515 167 I N 3.004 123.852 120.570 0.463 0.000 2.315 167 I HA 0.215 4.385 4.170 0.000 0.000 0.291 167 I C 1.668 177.869 176.117 0.139 0.000 1.006 167 I CA -0.947 60.491 61.300 0.231 0.000 1.265 167 I CB 1.493 39.571 38.000 0.131 0.000 1.387 167 I HN 0.340 nan 8.210 nan 0.000 0.475 168 V N 6.345 126.314 119.914 0.092 0.000 2.273 168 V HA 0.017 4.137 4.120 0.000 0.000 0.242 168 V C 0.661 176.770 176.094 0.025 0.000 1.035 168 V CA 1.273 63.608 62.300 0.057 0.000 1.013 168 V CB -0.470 31.380 31.823 0.046 0.000 0.652 168 V HN 0.888 nan 8.190 nan 0.000 0.452 169 R N -1.313 119.200 120.500 0.021 0.000 2.709 169 R HA 0.642 4.983 4.340 0.000 0.000 0.270 169 R C -0.709 175.596 176.300 0.009 0.000 1.038 169 R CA -0.357 55.745 56.100 0.004 0.000 0.872 169 R CB 1.462 31.763 30.300 0.002 0.000 1.259 169 R HN 0.221 nan 8.270 nan 0.000 0.473 170 G N 1.053 109.853 108.800 0.000 0.000 2.677 170 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 170 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 170 G C -1.428 173.472 174.900 0.000 0.000 1.435 170 G CA -1.053 44.052 45.100 0.008 0.000 0.826 170 G HN 0.369 nan 8.290 nan 0.000 0.491 171 M N 0.694 120.299 119.600 0.008 0.000 2.386 171 M HA 0.540 5.020 4.480 0.000 0.000 0.293 171 M C -0.518 175.789 176.300 0.012 0.000 1.120 171 M CA -0.750 54.552 55.300 0.003 0.000 0.909 171 M CB 2.659 35.260 32.600 0.002 0.000 1.661 171 M HN 0.755 nan 8.290 nan 0.000 0.452 172 M N 0.462 120.068 119.600 0.009 0.000 2.690 172 M HA 0.858 5.338 4.480 0.000 0.000 0.302 172 M C -1.092 175.218 176.300 0.017 0.000 1.234 172 M CA -0.234 55.078 55.300 0.021 0.000 0.853 172 M CB 2.449 35.065 32.600 0.026 0.000 1.748 172 M HN 0.409 nan 8.290 nan 0.000 0.469 173 T N 0.589 115.157 114.554 0.024 0.000 2.971 173 T HA 0.532 4.882 4.350 0.000 0.000 0.304 173 T C -1.407 173.319 174.700 0.042 0.000 1.038 173 T CA -0.601 61.514 62.100 0.025 0.000 1.007 173 T CB 1.736 70.610 68.868 0.010 0.000 1.055 173 T HN 0.852 nan 8.240 nan 0.000 0.451 174 T N 2.821 117.419 114.554 0.074 0.000 2.772 174 T HA 0.506 4.856 4.350 0.000 0.000 0.288 174 T C -0.298 174.466 174.700 0.107 0.000 0.994 174 T CA -0.481 61.695 62.100 0.127 0.000 0.951 174 T CB 0.257 69.275 68.868 0.250 0.000 0.933 174 T HN 0.337 nan 8.240 nan 0.000 0.447 175 V N 7.781 127.723 119.914 0.048 0.000 2.387 175 V HA 0.288 4.408 4.120 0.000 0.000 0.260 175 V C 0.383 176.501 176.094 0.040 0.000 1.054 175 V CA -0.532 61.786 62.300 0.030 0.000 0.967 175 V CB -0.062 31.746 31.823 -0.025 0.000 1.036 175 V HN 0.800 nan 8.190 nan 0.000 0.481 176 H N 3.162 122.215 119.070 -0.027 0.000 2.495 176 H HA 0.453 5.009 4.556 0.000 0.000 0.348 176 H C 0.029 175.319 175.328 -0.063 0.000 1.113 176 H CA -0.415 55.599 56.048 -0.057 0.000 1.195 176 H CB 2.134 31.893 29.762 -0.004 0.000 1.521 176 H HN 0.593 nan 8.280 nan 0.000 0.509 177 S N 3.085 118.769 115.700 -0.026 0.000 2.576 177 S HA 0.041 4.511 4.470 0.000 0.000 0.272 177 S C -0.332 174.343 174.600 0.126 0.000 1.352 177 S CA -0.354 57.803 58.200 -0.073 0.000 1.021 177 S CB 0.027 63.065 63.200 -0.269 0.000 0.887 177 S HN 0.481 nan 8.310 nan 0.000 0.542 178 Y N 0.227 120.589 120.300 0.103 0.000 2.330 178 Y HA 0.564 5.114 4.550 0.000 0.000 0.341 178 Y C 0.717 176.667 175.900 0.083 0.000 1.278 178 Y CA -0.819 57.326 58.100 0.075 0.000 1.453 178 Y CB -0.379 38.102 38.460 0.034 0.000 1.342 178 Y HN 0.625 nan 8.280 nan 0.000 0.590 179 T N -2.473 112.272 114.554 0.319 0.000 2.838 179 T HA 0.310 4.660 4.350 0.000 0.000 0.292 179 T C 0.133 174.936 174.700 0.172 0.000 1.113 179 T CA -1.077 61.152 62.100 0.216 0.000 1.008 179 T CB 1.208 70.148 68.868 0.121 0.000 1.259 179 T HN 0.588 nan 8.240 nan 0.000 0.520 180 N N 0.403 119.177 118.700 0.123 0.000 2.609 180 N HA -0.037 4.703 4.740 0.000 0.000 0.190 180 N C 0.916 176.465 175.510 0.065 0.000 1.157 180 N CA 0.704 53.804 53.050 0.083 0.000 0.918 180 N CB -0.313 38.212 38.487 0.064 0.000 0.978 180 N HN 0.762 nan 8.380 nan 0.000 0.448 181 D N -0.147 120.298 120.400 0.076 0.000 2.347 181 D HA 0.001 4.641 4.640 0.000 0.000 0.213 181 D C 0.729 177.128 176.300 0.166 0.000 0.985 181 D CA 0.496 54.553 54.000 0.095 0.000 0.879 181 D CB 0.500 41.354 40.800 0.089 0.000 0.919 181 D HN 0.263 nan 8.370 nan 0.000 0.526 182 Q N -0.406 119.458 119.800 0.106 0.000 2.214 182 Q HA 0.415 4.755 4.340 0.000 0.000 0.168 182 Q C -0.097 175.943 176.000 0.066 0.000 1.047 182 Q CA -0.504 55.343 55.803 0.073 0.000 1.102 182 Q CB 0.751 29.500 28.738 0.019 0.000 1.458 182 Q HN -0.058 nan 8.270 nan 0.000 0.561 183 R N 0.135 120.642 120.500 0.011 0.000 2.744 183 R HA 0.363 4.703 4.340 0.000 0.000 0.279 183 R C 0.965 177.229 176.300 -0.060 0.000 0.977 183 R CA -0.383 55.716 56.100 -0.002 0.000 0.906 183 R CB 0.949 31.265 30.300 0.026 0.000 1.197 183 R HN 0.631 nan 8.270 nan 0.000 0.463 184 I N 0.864 121.397 120.570 -0.061 0.000 2.163 184 I HA -0.101 4.069 4.170 0.000 0.000 0.240 184 I C 0.540 176.616 176.117 -0.069 0.000 1.081 184 I CA 1.466 62.714 61.300 -0.088 0.000 1.353 184 I CB 0.166 38.126 38.000 -0.067 0.000 1.054 184 I HN 0.195 nan 8.210 nan 0.000 0.407 185 L N 1.004 122.201 121.223 -0.042 0.000 2.457 185 L HA 0.253 4.594 4.340 0.000 0.000 0.266 185 L C -1.349 175.509 176.870 -0.020 0.000 0.979 185 L CA -0.835 53.985 54.840 -0.032 0.000 0.857 185 L CB 1.577 43.620 42.059 -0.027 0.000 1.213 185 L HN 0.064 nan 8.230 nan 0.000 0.418 186 D N 3.651 124.040 120.400 -0.019 0.000 4.554 186 D HA -0.188 4.452 4.640 0.000 0.000 0.185 186 D C -0.692 175.609 176.300 0.001 0.000 1.202 186 D CA 1.366 55.360 54.000 -0.010 0.000 0.870 186 D CB -0.258 40.536 40.800 -0.010 0.000 1.028 186 D HN 0.246 nan 8.370 nan 0.000 0.550 187 L N 1.776 123.007 121.223 0.013 0.000 2.309 187 L HA 0.555 4.895 4.340 0.000 0.000 0.261 187 L C -1.884 175.014 176.870 0.047 0.000 1.021 187 L CA -2.278 52.575 54.840 0.023 0.000 0.823 187 L CB 1.859 43.931 42.059 0.021 0.000 1.366 187 L HN 0.008 nan 8.230 nan 0.000 0.423 191 K N 0.910 121.411 120.400 0.168 0.000 2.160 191 K HA -0.129 4.191 4.320 0.000 0.000 0.206 191 K C 0.319 177.043 176.600 0.206 0.000 1.047 191 K CA 1.378 57.753 56.287 0.147 0.000 0.930 191 K CB 0.153 32.691 32.500 0.064 0.000 0.720 191 K HN 0.275 nan 8.250 nan 0.000 0.450 192 D N 0.769 121.398 120.400 0.383 0.000 2.396 192 D HA 0.069 4.709 4.640 0.000 0.000 0.225 192 D C 0.853 177.118 176.300 -0.059 0.000 1.121 192 D CA -0.117 53.916 54.000 0.055 0.000 0.853 192 D CB 0.788 41.532 40.800 -0.093 0.000 1.043 192 D HN -0.030 nan 8.370 nan 0.000 0.500 193 L N 3.341 124.554 121.223 -0.016 0.000 2.447 193 L HA -0.150 4.190 4.340 0.000 0.000 0.225 193 L C 2.318 179.148 176.870 -0.066 0.000 1.148 193 L CA 0.662 55.487 54.840 -0.025 0.000 0.808 193 L CB -0.152 41.903 42.059 -0.008 0.000 0.928 193 L HN 0.274 nan 8.230 nan 0.000 0.448 194 R N 0.271 120.710 120.500 -0.102 0.000 2.066 194 R HA -0.002 4.338 4.340 0.000 0.000 0.224 194 R C 2.087 178.290 176.300 -0.162 0.000 1.122 194 R CA 0.761 56.798 56.100 -0.105 0.000 0.974 194 R CB -0.346 29.900 30.300 -0.089 0.000 0.871 194 R HN 0.368 nan 8.270 nan 0.000 0.435 195 R N 0.863 121.177 120.500 -0.310 0.000 2.316 195 R HA 0.096 4.436 4.340 0.000 0.000 0.202 195 R C 1.885 177.980 176.300 -0.342 0.000 1.029 195 R CA 0.650 56.499 56.100 -0.418 0.000 1.018 195 R CB -0.091 29.745 30.300 -0.773 0.000 0.888 195 R HN 0.159 nan 8.270 nan 0.000 0.471 196 A N 1.273 123.960 122.820 -0.222 0.000 2.066 196 A HA -0.025 4.295 4.320 0.000 0.000 0.218 196 A C 0.780 178.344 177.584 -0.033 0.000 1.157 196 A CA 0.544 52.557 52.037 -0.040 0.000 0.670 196 A CB 0.072 19.079 19.000 0.012 0.000 0.804 196 A HN 0.028 nan 8.150 nan 0.000 0.453 197 R N -0.140 120.326 120.500 -0.058 0.000 2.582 197 R HA 0.453 4.793 4.340 0.000 0.000 0.271 197 R C 0.322 176.594 176.300 -0.047 0.000 1.078 197 R CA 0.178 56.253 56.100 -0.042 0.000 1.127 197 R CB -0.299 29.977 30.300 -0.040 0.000 1.038 197 R HN 0.225 nan 8.270 nan 0.000 0.500 198 A N 1.898 124.693 122.820 -0.043 0.000 2.540 198 A HA 0.084 4.404 4.320 0.000 0.000 0.268 198 A C 1.497 179.040 177.584 -0.069 0.000 1.061 198 A CA 0.825 52.827 52.037 -0.057 0.000 0.821 198 A CB -0.362 18.611 19.000 -0.046 0.000 0.970 198 A HN 0.846 nan 8.150 nan 0.000 0.524 199 A N 3.283 126.037 122.820 -0.111 0.000 1.940 199 A HA 0.117 4.437 4.320 0.000 0.000 0.219 199 A C 2.143 179.665 177.584 -0.103 0.000 1.176 199 A CA 1.998 53.960 52.037 -0.124 0.000 0.631 199 A CB -0.440 18.418 19.000 -0.237 0.000 0.814 199 A HN 1.811 nan 8.150 nan 0.000 0.446 200 A N -1.448 121.271 122.820 -0.169 0.000 2.251 200 A HA 0.223 4.543 4.320 0.000 0.000 0.209 200 A C 1.480 179.064 177.584 -0.001 0.000 1.187 200 A CA 0.560 52.561 52.037 -0.060 0.000 0.823 200 A CB -0.042 18.890 19.000 -0.113 0.000 0.846 200 A HN 0.365 nan 8.150 nan 0.000 0.486 201 E N -0.436 119.756 120.200 -0.014 0.000 2.490 201 E HA 0.201 4.551 4.350 0.000 0.000 0.209 201 E C -0.318 176.286 176.600 0.006 0.000 0.971 201 E CA 0.336 56.734 56.400 -0.003 0.000 0.988 201 E CB 0.663 30.354 29.700 -0.015 0.000 1.029 201 E HN 0.393 nan 8.360 nan 0.000 0.496 202 S N -0.160 115.547 115.700 0.011 0.000 2.651 202 S HA 0.526 4.996 4.470 0.000 0.000 0.279 202 S C -0.259 174.356 174.600 0.025 0.000 1.148 202 S CA -0.665 57.543 58.200 0.013 0.000 0.837 202 S CB 1.819 65.019 63.200 -0.000 0.000 1.138 202 S HN -0.008 nan 8.310 nan 0.000 0.478 203 I N 1.940 122.521 120.570 0.019 0.000 2.325 203 I HA 0.363 4.533 4.170 0.000 0.000 0.291 203 I C -0.898 175.226 176.117 0.011 0.000 1.019 203 I CA -0.060 61.253 61.300 0.022 0.000 1.302 203 I CB 0.458 38.468 38.000 0.016 0.000 1.401 203 I HN 0.388 nan 8.210 nan 0.000 0.485 204 I N 8.882 129.459 120.570 0.012 0.000 2.390 204 I HA 0.309 4.479 4.170 0.000 0.000 0.283 204 I C -2.418 173.693 176.117 -0.011 0.000 1.016 204 I CA -1.994 59.302 61.300 -0.006 0.000 1.151 204 I CB 1.417 39.408 38.000 -0.016 0.000 1.293 204 I HN 0.222 nan 8.210 nan 0.000 0.458 205 P HA 0.159 nan 4.420 nan 0.000 0.271 205 P C -0.382 176.902 177.300 -0.028 0.000 1.220 205 P CA 0.121 63.212 63.100 -0.015 0.000 0.768 205 P CB 1.022 32.715 31.700 -0.012 0.000 0.848 206 T N 0.971 115.509 114.554 -0.028 0.000 2.868 206 T HA 0.545 4.895 4.350 0.000 0.000 0.306 206 T C -0.569 174.115 174.700 -0.028 0.000 1.224 206 T CA -0.487 61.589 62.100 -0.039 0.000 1.012 206 T CB 0.787 69.618 68.868 -0.062 0.000 1.221 206 T HN 0.370 nan 8.240 nan 0.000 0.499 207 T N 0.264 114.803 114.554 -0.026 0.000 2.849 207 T HA 0.665 5.015 4.350 0.000 0.000 0.284 207 T C 0.019 174.707 174.700 -0.019 0.000 1.004 207 T CA -0.525 61.565 62.100 -0.017 0.000 1.021 207 T CB 1.352 70.213 68.868 -0.011 0.000 1.013 207 T HN 0.719 nan 8.240 nan 0.000 0.527 208 T N -0.931 113.615 114.554 -0.014 0.000 3.012 208 T HA 0.565 4.915 4.350 0.000 0.000 0.330 208 T C 0.727 175.420 174.700 -0.012 0.000 1.321 208 T CA -0.121 61.970 62.100 -0.014 0.000 1.067 208 T CB 1.136 69.997 68.868 -0.010 0.000 1.235 208 T HN 0.938 nan 8.240 nan 0.000 0.479 209 G N 1.152 109.944 108.800 -0.012 0.000 3.126 209 G HA2 0.426 4.387 3.960 0.000 0.000 0.224 209 G HA3 0.426 4.387 3.960 0.000 0.000 0.224 209 G C 1.519 176.407 174.900 -0.019 0.000 1.142 209 G CA 0.672 45.764 45.100 -0.014 0.000 0.759 209 G HN 0.985 nan 8.290 nan 0.000 0.550 210 A N 1.327 124.136 122.820 -0.019 0.000 1.917 210 A HA 0.112 4.432 4.320 0.000 0.000 0.219 210 A C 2.736 180.293 177.584 -0.046 0.000 1.182 210 A CA 2.323 54.343 52.037 -0.029 0.000 0.633 210 A CB -0.599 18.389 19.000 -0.020 0.000 0.819 210 A HN 0.712 nan 8.150 nan 0.000 0.448 211 A N -0.492 122.304 122.820 -0.040 0.000 1.898 211 A HA -0.129 4.191 4.320 0.000 0.000 0.216 211 A C 2.123 179.675 177.584 -0.054 0.000 1.181 211 A CA 1.734 53.739 52.037 -0.052 0.000 0.620 211 A CB -0.350 18.628 19.000 -0.037 0.000 0.819 211 A HN 0.557 nan 8.150 nan 0.000 0.442 212 K N -0.408 119.968 120.400 -0.041 0.000 2.167 212 K HA 0.123 4.443 4.320 0.000 0.000 0.203 212 K C 2.131 178.707 176.600 -0.041 0.000 1.052 212 K CA 0.790 57.054 56.287 -0.039 0.000 0.956 212 K CB -0.211 32.273 32.500 -0.027 0.000 0.735 212 K HN 0.400 nan 8.250 nan 0.000 0.451 213 A N 1.206 124.004 122.820 -0.037 0.000 2.070 213 A HA -0.085 4.235 4.320 0.000 0.000 0.220 213 A C 2.194 179.749 177.584 -0.047 0.000 1.159 213 A CA 0.974 52.990 52.037 -0.034 0.000 0.656 213 A CB -0.504 18.481 19.000 -0.024 0.000 0.800 213 A HN 0.053 nan 8.150 nan 0.000 0.453 214 V N -0.320 119.555 119.914 -0.066 0.000 2.594 214 V HA -0.255 3.865 4.120 0.000 0.000 0.253 214 V C 2.914 178.962 176.094 -0.077 0.000 1.069 214 V CA 1.679 63.927 62.300 -0.086 0.000 1.082 214 V CB -1.019 30.732 31.823 -0.120 0.000 0.680 214 V HN 0.617 nan 8.190 nan 0.000 0.469 215 A N -0.316 122.464 122.820 -0.067 0.000 2.015 215 A HA -0.083 4.237 4.320 0.000 0.000 0.219 215 A C 2.170 179.727 177.584 -0.045 0.000 1.163 215 A CA 1.270 53.270 52.037 -0.060 0.000 0.646 215 A CB -0.390 18.578 19.000 -0.053 0.000 0.806 215 A HN 0.521 nan 8.150 nan 0.000 0.448 216 L N -0.228 120.972 121.223 -0.039 0.000 2.083 216 L HA -0.154 4.186 4.340 0.000 0.000 0.209 216 L C 2.416 179.268 176.870 -0.030 0.000 1.083 216 L CA 1.660 56.483 54.840 -0.030 0.000 0.752 216 L CB -0.423 41.620 42.059 -0.026 0.000 0.899 216 L HN 0.469 nan 8.230 nan 0.000 0.433 217 V N -4.108 115.783 119.914 -0.038 0.000 3.590 217 V HA 0.166 4.286 4.120 0.000 0.000 0.265 217 V C 0.899 176.971 176.094 -0.036 0.000 1.239 217 V CA 0.148 62.426 62.300 -0.036 0.000 1.117 217 V CB 0.205 32.001 31.823 -0.045 0.000 0.818 217 V HN 0.235 nan 8.190 nan 0.000 0.451 218 L N 0.808 122.004 121.223 -0.045 0.000 2.502 218 L HA 0.427 4.767 4.340 0.000 0.000 0.249 218 L C -1.936 174.902 176.870 -0.052 0.000 1.446 218 L CA -1.273 53.539 54.840 -0.045 0.000 0.887 218 L CB 1.832 43.850 42.059 -0.068 0.000 1.126 218 L HN 0.034 nan 8.230 nan 0.000 0.509 219 P HA -0.228 nan 4.420 nan 0.000 0.217 219 P C 0.865 178.144 177.300 -0.035 0.000 1.148 219 P CA 1.375 64.459 63.100 -0.027 0.000 0.834 219 P CB 0.321 32.016 31.700 -0.008 0.000 0.783 220 E N -0.786 119.395 120.200 -0.031 0.000 2.265 220 E HA -0.092 4.258 4.350 0.000 0.000 0.196 220 E C 1.367 177.875 176.600 -0.154 0.000 0.996 220 E CA 0.752 57.132 56.400 -0.033 0.000 0.832 220 E CB -0.817 28.931 29.700 0.079 0.000 0.756 220 E HN 0.311 nan 8.360 nan 0.000 0.491 221 L N 0.668 121.775 121.223 -0.192 0.000 2.629 221 L HA 0.151 4.491 4.340 0.000 0.000 0.230 221 L C 0.715 177.512 176.870 -0.122 0.000 1.151 221 L CA -0.301 54.407 54.840 -0.220 0.000 0.924 221 L CB -0.140 41.779 42.059 -0.235 0.000 1.137 221 L HN -0.006 nan 8.230 nan 0.000 0.457 222 K N 0.971 121.321 120.400 -0.083 0.000 2.484 222 K HA 0.113 4.433 4.320 0.000 0.000 0.280 222 K C 1.258 177.829 176.600 -0.048 0.000 1.013 222 K CA 0.939 57.193 56.287 -0.055 0.000 1.029 222 K CB 0.421 32.899 32.500 -0.036 0.000 0.902 222 K HN 0.262 nan 8.250 nan 0.000 0.481 223 G N 3.446 112.221 108.800 -0.040 0.000 2.175 223 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 223 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 223 G C 0.588 175.467 174.900 -0.035 0.000 0.979 223 G CA 0.874 45.955 45.100 -0.032 0.000 0.663 223 G HN 0.751 nan 8.290 nan 0.000 0.533 224 K N -0.901 119.468 120.400 -0.052 0.000 2.361 224 K HA 0.448 4.768 4.320 0.000 0.000 0.194 224 K C 0.738 177.310 176.600 -0.047 0.000 1.032 224 K CA 0.302 56.558 56.287 -0.052 0.000 1.048 224 K CB 0.495 32.945 32.500 -0.083 0.000 0.842 224 K HN 0.403 nan 8.250 nan 0.000 0.526 225 L N 0.302 121.495 121.223 -0.050 0.000 2.393 225 L HA 0.430 4.770 4.340 0.000 0.000 0.260 225 L C -0.855 175.994 176.870 -0.035 0.000 1.002 225 L CA -1.117 53.697 54.840 -0.044 0.000 0.818 225 L CB 1.956 43.978 42.059 -0.062 0.000 1.369 225 L HN -0.095 nan 8.230 nan 0.000 0.412 226 N N -0.219 118.465 118.700 -0.026 0.000 2.927 226 N HA 0.843 5.584 4.740 0.000 0.000 0.248 226 N C -1.123 174.379 175.510 -0.015 0.000 1.443 226 N CA 0.124 53.162 53.050 -0.020 0.000 0.870 226 N CB 2.696 41.174 38.487 -0.015 0.000 1.444 226 N HN 0.844 nan 8.380 nan 0.000 0.519 227 G N -0.414 108.379 108.800 -0.011 0.000 2.428 227 G HA2 0.576 4.536 3.960 0.000 0.000 0.304 227 G HA3 0.576 4.536 3.960 0.000 0.000 0.304 227 G C -1.519 173.379 174.900 -0.002 0.000 1.303 227 G CA -0.266 44.832 45.100 -0.005 0.000 0.825 227 G HN 0.742 nan 8.290 nan 0.000 0.484 228 M N -1.493 118.110 119.600 0.004 0.000 2.843 228 M HA 0.906 5.386 4.480 0.000 0.000 0.273 228 M C -1.045 175.264 176.300 0.015 0.000 1.286 228 M CA -1.068 54.234 55.300 0.003 0.000 0.807 228 M CB 1.813 34.413 32.600 0.000 0.000 1.684 228 M HN 1.651 nan 8.290 nan 0.000 0.458 229 A N 1.210 124.036 122.820 0.010 0.000 2.423 229 A HA 0.936 5.256 4.320 0.000 0.000 0.304 229 A C -1.332 176.262 177.584 0.017 0.000 1.104 229 A CA -0.895 51.157 52.037 0.024 0.000 0.757 229 A CB 2.194 21.197 19.000 0.005 0.000 1.313 229 A HN 0.939 nan 8.150 nan 0.000 0.423 230 M N 2.484 122.105 119.600 0.036 0.000 2.090 230 M HA 0.317 4.797 4.480 0.000 0.000 0.277 230 M C -0.747 175.584 176.300 0.052 0.000 0.935 230 M CA -0.600 54.717 55.300 0.029 0.000 0.966 230 M CB 1.556 34.170 32.600 0.023 0.000 1.635 230 M HN 0.596 nan 8.290 nan 0.000 0.446 231 R N 2.334 122.859 120.500 0.043 0.000 2.298 231 R HA 0.531 4.871 4.340 0.000 0.000 0.310 231 R C -0.388 175.962 176.300 0.084 0.000 1.068 231 R CA -0.225 55.920 56.100 0.075 0.000 0.957 231 R CB 0.561 30.893 30.300 0.053 0.000 1.003 231 R HN 0.601 nan 8.270 nan 0.000 0.454 232 V N 0.520 120.496 119.914 0.102 0.000 3.113 232 V HA 0.565 4.685 4.120 0.000 0.000 0.316 232 V C -2.366 173.821 176.094 0.155 0.000 1.125 232 V CA -2.754 59.604 62.300 0.096 0.000 1.026 232 V CB 2.344 34.202 31.823 0.057 0.000 1.080 232 V HN 0.433 nan 8.190 nan 0.000 0.444 233 P HA 0.176 nan 4.420 nan 0.000 0.237 233 P C -0.286 177.107 177.300 0.154 0.000 1.701 233 P CA 0.643 63.888 63.100 0.243 0.000 0.955 233 P CB -0.867 30.923 31.700 0.149 0.000 1.937 234 T N -3.410 111.117 114.554 -0.046 0.000 2.893 234 T HA 0.416 4.766 4.350 0.000 0.000 0.293 234 T C -2.277 171.974 174.700 -0.748 0.000 1.027 234 T CA -2.440 59.525 62.100 -0.224 0.000 0.988 234 T CB 2.494 71.276 68.868 -0.143 0.000 1.043 234 T HN -0.176 nan 8.240 nan 0.000 0.461 235 P HA 0.085 nan 4.420 nan 0.000 0.225 235 P C 0.026 177.060 177.300 -0.444 0.000 1.156 235 P CA 0.641 63.306 63.100 -0.726 0.000 0.787 235 P CB 0.115 31.669 31.700 -0.244 0.000 0.802 236 N N -1.783 116.723 118.700 -0.322 0.000 3.043 236 N HA 0.333 5.073 4.740 0.000 0.000 0.243 236 N C -1.964 173.428 175.510 -0.197 0.000 1.347 236 N CA -0.342 52.575 53.050 -0.222 0.000 0.896 236 N CB 1.159 39.549 38.487 -0.162 0.000 1.501 236 N HN -0.271 nan 8.380 nan 0.000 0.504 237 V N 0.227 120.012 119.914 -0.215 0.000 3.313 237 V HA -0.046 4.074 4.120 0.000 0.000 0.477 237 V C -0.723 175.168 176.094 -0.338 0.000 0.682 237 V CA 0.184 62.355 62.300 -0.216 0.000 2.019 237 V CB -1.299 30.481 31.823 -0.072 0.000 2.473 237 V HN 0.831 nan 8.190 nan 0.000 0.500 238 S N 2.041 117.378 115.700 -0.604 0.000 2.732 238 S HA 0.940 5.410 4.470 0.000 0.000 0.293 238 S C -0.635 173.661 174.600 -0.506 0.000 1.159 238 S CA -0.293 57.486 58.200 -0.703 0.000 0.847 238 S CB 2.541 64.984 63.200 -1.261 0.000 1.169 238 S HN 1.812 nan 8.310 nan 0.000 0.501 239 V N 1.384 121.151 119.914 -0.246 0.000 2.777 239 V HA 0.565 4.685 4.120 0.000 0.000 0.306 239 V C -1.430 174.687 176.094 0.038 0.000 1.112 239 V CA -0.480 61.726 62.300 -0.157 0.000 0.917 239 V CB 1.764 33.163 31.823 -0.706 0.000 1.018 239 V HN 0.694 nan 8.190 nan 0.000 0.426 240 V N 5.185 125.171 119.914 0.120 0.000 2.465 240 V HA 0.463 4.583 4.120 0.000 0.000 0.279 240 V C -0.322 175.768 176.094 -0.008 0.000 1.045 240 V CA -0.142 62.220 62.300 0.104 0.000 0.938 240 V CB 1.694 33.615 31.823 0.164 0.000 0.986 240 V HN 0.977 nan 8.190 nan 0.000 0.467 241 D N 4.304 124.709 120.400 0.009 0.000 2.454 241 D HA 0.404 5.044 4.640 0.000 0.000 0.247 241 D C -1.004 175.317 176.300 0.035 0.000 1.129 241 D CA -0.368 53.617 54.000 -0.026 0.000 0.877 241 D CB 1.301 42.068 40.800 -0.055 0.000 1.082 241 D HN 0.348 nan 8.370 nan 0.000 0.537 242 L N 4.301 125.573 121.223 0.082 0.000 2.295 242 L HA 0.628 4.968 4.340 0.000 0.000 0.285 242 L C -1.409 175.502 176.870 0.068 0.000 1.035 242 L CA -0.615 54.295 54.840 0.116 0.000 0.806 242 L CB 1.722 43.944 42.059 0.272 0.000 1.214 242 L HN 0.208 nan 8.230 nan 0.000 0.426 243 V N 5.345 125.286 119.914 0.045 0.000 2.378 243 V HA 0.892 5.012 4.120 0.000 0.000 0.288 243 V C -0.013 176.101 176.094 0.034 0.000 1.016 243 V CA -0.134 62.182 62.300 0.027 0.000 0.840 243 V CB 0.942 32.771 31.823 0.010 0.000 0.994 243 V HN 0.995 nan 8.190 nan 0.000 0.431 244 A N 3.994 126.838 122.820 0.040 0.000 2.475 244 A HA 0.848 5.168 4.320 0.000 0.000 0.301 244 A C -0.750 176.854 177.584 0.033 0.000 1.059 244 A CA -0.683 51.379 52.037 0.043 0.000 0.710 244 A CB 1.656 20.699 19.000 0.071 0.000 1.288 244 A HN 0.595 nan 8.150 nan 0.000 0.408 245 E N 1.229 121.448 120.200 0.032 0.000 2.146 245 E HA 0.462 4.812 4.350 0.000 0.000 0.282 245 E C -1.069 175.559 176.600 0.047 0.000 0.989 245 E CA -0.248 56.169 56.400 0.027 0.000 0.799 245 E CB 1.242 30.955 29.700 0.022 0.000 1.088 245 E HN 0.446 nan 8.360 nan 0.000 0.397 246 L N 2.246 123.494 121.223 0.041 0.000 2.358 246 L HA 0.241 4.581 4.340 0.000 0.000 0.268 246 L C 1.685 178.593 176.870 0.064 0.000 1.032 246 L CA -0.083 54.801 54.840 0.074 0.000 0.805 246 L CB 0.609 42.702 42.059 0.056 0.000 1.253 246 L HN 0.478 nan 8.230 nan 0.000 0.452 247 E N 0.185 120.441 120.200 0.093 0.000 2.042 247 E HA -0.044 4.306 4.350 0.000 0.000 0.189 247 E C 0.316 176.953 176.600 0.062 0.000 0.974 247 E CA 0.438 56.881 56.400 0.071 0.000 0.806 247 E CB 0.120 29.865 29.700 0.074 0.000 0.769 247 E HN 0.391 nan 8.360 nan 0.000 0.451 248 K N 2.242 122.700 120.400 0.096 0.000 2.326 248 K HA 0.005 4.325 4.320 0.000 0.000 0.275 248 K C -0.314 176.299 176.600 0.022 0.000 1.018 248 K CA -0.034 56.306 56.287 0.088 0.000 0.962 248 K CB 0.805 33.418 32.500 0.188 0.000 0.953 248 K HN -0.101 nan 8.250 nan 0.000 0.475 249 E N 3.423 123.626 120.200 0.005 0.000 2.290 249 E HA 0.145 4.495 4.350 0.000 0.000 0.277 249 E C -0.702 175.857 176.600 -0.069 0.000 1.035 249 E CA -0.656 55.724 56.400 -0.033 0.000 0.873 249 E CB 0.764 30.455 29.700 -0.015 0.000 1.029 249 E HN 0.433 nan 8.360 nan 0.000 0.419 250 V N 0.877 120.707 119.914 -0.141 0.000 3.167 250 V HA 0.713 4.833 4.120 0.000 0.000 0.310 250 V C -0.186 175.818 176.094 -0.150 0.000 1.207 250 V CA -0.509 61.671 62.300 -0.201 0.000 1.059 250 V CB 1.524 33.044 31.823 -0.505 0.000 1.079 250 V HN 0.754 nan 8.190 nan 0.000 0.446 251 T N -2.191 112.285 114.554 -0.130 0.000 2.942 251 T HA 0.593 4.943 4.350 0.000 0.000 0.289 251 T C 0.830 175.478 174.700 -0.086 0.000 1.044 251 T CA -0.002 62.049 62.100 -0.082 0.000 1.023 251 T CB 1.535 70.378 68.868 -0.042 0.000 1.123 251 T HN 0.716 nan 8.240 nan 0.000 0.512 252 V N 1.334 121.216 119.914 -0.053 0.000 2.332 252 V HA -0.145 3.975 4.120 0.000 0.000 0.248 252 V C 2.695 178.786 176.094 -0.005 0.000 1.055 252 V CA 2.215 64.495 62.300 -0.034 0.000 1.038 252 V CB -1.079 30.734 31.823 -0.017 0.000 0.651 252 V HN 0.905 nan 8.190 nan 0.000 0.450 253 E N 0.127 120.329 120.200 0.004 0.000 2.085 253 E HA -0.221 4.129 4.350 0.000 0.000 0.194 253 E C 2.150 178.771 176.600 0.035 0.000 0.994 253 E CA 1.511 57.927 56.400 0.027 0.000 0.801 253 E CB -0.299 29.414 29.700 0.021 0.000 0.743 253 E HN 0.692 nan 8.360 nan 0.000 0.453 254 E N -0.032 120.179 120.200 0.018 0.000 2.031 254 E HA -0.153 4.197 4.350 0.000 0.000 0.193 254 E C 2.146 178.825 176.600 0.131 0.000 0.994 254 E CA 1.400 57.838 56.400 0.063 0.000 0.800 254 E CB -0.110 29.599 29.700 0.015 0.000 0.752 254 E HN 0.055 nan 8.360 nan 0.000 0.447 255 V N 2.193 122.112 119.914 0.008 0.000 2.282 255 V HA -0.294 3.826 4.120 0.000 0.000 0.249 255 V C 1.942 178.133 176.094 0.162 0.000 1.057 255 V CA 1.877 64.222 62.300 0.075 0.000 1.032 255 V CB -0.583 31.201 31.823 -0.065 0.000 0.645 255 V HN 0.270 nan 8.190 nan 0.000 0.447 256 N N 0.227 118.999 118.700 0.120 0.000 2.188 256 N HA -0.079 4.661 4.740 0.000 0.000 0.184 256 N C 1.901 177.429 175.510 0.030 0.000 1.018 256 N CA 1.587 54.742 53.050 0.176 0.000 0.858 256 N CB -0.508 38.124 38.487 0.242 0.000 0.989 256 N HN 0.492 nan 8.380 nan 0.000 0.426 257 A N 0.955 123.789 122.820 0.024 0.000 1.908 257 A HA -0.047 4.273 4.320 0.000 0.000 0.218 257 A C 2.354 179.911 177.584 -0.045 0.000 1.181 257 A CA 2.044 54.056 52.037 -0.041 0.000 0.627 257 A CB -0.824 18.184 19.000 0.013 0.000 0.818 257 A HN 0.323 nan 8.150 nan 0.000 0.445 258 A N -0.323 122.534 122.820 0.061 0.000 1.873 258 A HA -0.006 4.314 4.320 0.000 0.000 0.215 258 A C 2.182 179.770 177.584 0.007 0.000 1.186 258 A CA 1.459 53.521 52.037 0.041 0.000 0.616 258 A CB -0.610 18.458 19.000 0.113 0.000 0.823 258 A HN 0.469 nan 8.150 nan 0.000 0.442 259 L N -0.622 120.631 121.223 0.049 0.000 2.017 259 L HA -0.202 4.138 4.340 0.000 0.000 0.208 259 L C 2.648 179.478 176.870 -0.067 0.000 1.073 259 L CA 1.975 56.853 54.840 0.064 0.000 0.745 259 L CB -0.448 41.714 42.059 0.172 0.000 0.894 259 L HN 0.450 nan 8.230 nan 0.000 0.432 260 K N 0.357 120.528 120.400 -0.381 0.000 2.057 260 K HA -0.198 4.122 4.320 0.000 0.000 0.207 260 K C 2.165 178.614 176.600 -0.252 0.000 1.049 260 K CA 1.351 57.248 56.287 -0.651 0.000 0.931 260 K CB -0.099 31.725 32.500 -1.127 0.000 0.714 260 K HN 0.269 nan 8.250 nan 0.000 0.440 261 A N 1.076 123.792 122.820 -0.173 0.000 1.883 261 A HA -0.145 4.175 4.320 0.000 0.000 0.217 261 A C 2.332 179.884 177.584 -0.054 0.000 1.186 261 A CA 2.034 54.015 52.037 -0.093 0.000 0.624 261 A CB -0.868 18.089 19.000 -0.071 0.000 0.822 261 A HN 0.493 nan 8.150 nan 0.000 0.444 262 A N -0.348 122.450 122.820 -0.036 0.000 1.930 262 A HA 0.205 4.525 4.320 0.000 0.000 0.217 262 A C 2.484 180.076 177.584 0.014 0.000 1.175 262 A CA 1.967 54.001 52.037 -0.006 0.000 0.627 262 A CB -0.942 18.067 19.000 0.016 0.000 0.815 262 A HN 1.060 nan 8.150 nan 0.000 0.443 263 A N -0.276 122.558 122.820 0.023 0.000 1.933 263 A HA -0.141 4.179 4.320 0.000 0.000 0.218 263 A C 1.835 179.441 177.584 0.036 0.000 1.175 263 A CA 1.638 53.708 52.037 0.056 0.000 0.628 263 A CB -0.387 18.677 19.000 0.108 0.000 0.814 263 A HN 0.608 nan 8.150 nan 0.000 0.444 264 E N -0.981 119.223 120.200 0.006 0.000 2.489 264 E HA 0.172 4.522 4.350 0.000 0.000 0.193 264 E C 1.371 177.971 176.600 0.000 0.000 1.057 264 E CA 0.180 56.583 56.400 0.004 0.000 0.866 264 E CB 0.224 29.916 29.700 -0.012 0.000 0.916 264 E HN 0.593 nan 8.360 nan 0.000 0.500 265 G N 1.362 110.160 108.800 -0.003 0.000 3.157 265 G HA2 -0.091 3.870 3.960 0.000 0.000 0.206 265 G HA3 -0.091 3.870 3.960 0.000 0.000 0.206 265 G C 0.929 175.830 174.900 0.002 0.000 1.903 265 G CA 0.109 45.207 45.100 -0.004 0.000 0.771 265 G HN 0.213 nan 8.290 nan 0.000 0.750 266 E N 0.188 120.388 120.200 -0.001 0.000 2.160 266 E HA -0.065 4.285 4.350 0.000 0.000 0.195 266 E C 1.739 178.343 176.600 0.007 0.000 0.991 266 E CA 0.939 57.339 56.400 0.001 0.000 0.810 266 E CB -0.237 29.460 29.700 -0.005 0.000 0.742 266 E HN 0.342 nan 8.360 nan 0.000 0.466 267 L N 0.962 122.194 121.223 0.014 0.000 2.741 267 L HA 0.209 4.549 4.340 0.000 0.000 0.237 267 L C 0.812 177.700 176.870 0.031 0.000 1.178 267 L CA -0.465 54.389 54.840 0.023 0.000 0.973 267 L CB 0.076 42.157 42.059 0.037 0.000 1.255 267 L HN 0.010 nan 8.230 nan 0.000 0.498 268 K N 0.865 121.281 120.400 0.026 0.000 2.511 268 K HA 0.107 4.427 4.320 0.000 0.000 0.280 268 K C 1.282 177.899 176.600 0.029 0.000 1.008 268 K CA 1.154 57.459 56.287 0.030 0.000 1.050 268 K CB 0.347 32.861 32.500 0.023 0.000 0.889 268 K HN 0.258 nan 8.250 nan 0.000 0.484 269 G N 3.653 112.474 108.800 0.035 0.000 2.284 269 G HA2 -0.246 3.714 3.960 0.000 0.000 0.247 269 G HA3 -0.246 3.714 3.960 0.000 0.000 0.247 269 G C 0.613 175.533 174.900 0.033 0.000 1.012 269 G CA 0.290 45.408 45.100 0.030 0.000 0.618 269 G HN 0.539 nan 8.290 nan 0.000 0.521 270 I N -0.554 120.039 120.570 0.038 0.000 3.136 270 I HA 0.433 4.603 4.170 0.000 0.000 0.262 270 I C 0.974 177.132 176.117 0.068 0.000 1.132 270 I CA 0.405 61.729 61.300 0.040 0.000 1.450 270 I CB -0.618 37.395 38.000 0.021 0.000 1.315 270 I HN 0.259 nan 8.210 nan 0.000 0.460 271 L N 1.169 122.440 121.223 0.080 0.000 2.317 271 L HA 0.760 5.100 4.340 0.000 0.000 0.281 271 L C -0.264 176.681 176.870 0.125 0.000 1.024 271 L CA -0.261 54.649 54.840 0.116 0.000 0.810 271 L CB 1.330 43.465 42.059 0.125 0.000 1.240 271 L HN 0.148 nan 8.230 nan 0.000 0.427 272 A N 4.002 126.914 122.820 0.153 0.000 2.387 272 A HA 0.731 5.051 4.320 0.000 0.000 0.303 272 A C -1.973 175.752 177.584 0.235 0.000 1.145 272 A CA -0.460 51.681 52.037 0.174 0.000 0.801 272 A CB 1.132 20.233 19.000 0.168 0.000 1.342 272 A HN 0.741 nan 8.150 nan 0.000 0.440 273 Y N 0.393 120.744 120.300 0.085 0.000 2.354 273 Y HA 0.581 5.131 4.550 0.000 0.000 0.330 273 Y C -0.357 175.597 175.900 0.090 0.000 1.011 273 Y CA -0.227 57.918 58.100 0.075 0.000 1.099 273 Y CB 1.891 40.382 38.460 0.052 0.000 1.179 273 Y HN 0.750 nan 8.280 nan 0.000 0.442 274 S N 4.361 119.869 115.700 -0.321 0.000 2.532 274 S HA 0.416 4.886 4.470 0.000 0.000 0.299 274 S C -0.466 173.936 174.600 -0.330 0.000 1.105 274 S CA -0.570 57.517 58.200 -0.188 0.000 1.018 274 S CB 1.230 64.462 63.200 0.053 0.000 1.021 274 S HN 0.869 nan 8.310 nan 0.000 0.483 275 E N 2.068 122.158 120.200 -0.183 0.000 2.499 275 E HA 0.165 4.515 4.350 0.000 0.000 0.199 275 E C -0.434 176.143 176.600 -0.038 0.000 1.016 275 E CA -0.139 56.189 56.400 -0.121 0.000 0.933 275 E CB 0.504 30.186 29.700 -0.030 0.000 1.050 275 E HN 0.588 nan 8.360 nan 0.000 0.462 276 E N 2.349 122.536 120.200 -0.022 0.000 2.231 276 E HA 0.160 4.510 4.350 0.000 0.000 0.277 276 E C -2.221 174.393 176.600 0.024 0.000 0.999 276 E CA -2.108 54.288 56.400 -0.007 0.000 0.827 276 E CB 1.358 31.040 29.700 -0.031 0.000 1.101 276 E HN -0.013 nan 8.360 nan 0.000 0.393 277 P HA 0.201 nan 4.420 nan 0.000 0.238 277 P C -0.381 176.943 177.300 0.040 0.000 1.794 277 P CA 0.094 63.223 63.100 0.048 0.000 1.088 277 P CB 0.019 31.736 31.700 0.029 0.000 1.923 278 L N 2.315 123.576 121.223 0.062 0.000 2.440 278 L HA 0.669 5.009 4.340 0.000 0.000 0.262 278 L C 0.977 177.838 176.870 -0.015 0.000 1.072 278 L CA -1.257 53.562 54.840 -0.034 0.000 0.798 278 L CB 1.277 43.246 42.059 -0.151 0.000 1.307 278 L HN 0.062 nan 8.230 nan 0.000 0.475 279 V N -3.413 116.393 119.914 -0.180 0.000 3.126 279 V HA 0.397 4.517 4.120 0.000 0.000 0.314 279 V C 0.851 176.659 176.094 -0.478 0.000 1.138 279 V CA -0.032 62.165 62.300 -0.172 0.000 1.034 279 V CB 1.402 33.202 31.823 -0.038 0.000 1.075 279 V HN 0.895 nan 8.190 nan 0.000 0.442 280 S N 0.543 116.049 115.700 -0.322 0.000 2.380 280 S HA -0.226 4.244 4.470 0.000 0.000 0.229 280 S C 1.780 176.273 174.600 -0.178 0.000 1.043 280 S CA 1.702 59.748 58.200 -0.255 0.000 1.038 280 S CB -0.733 62.516 63.200 0.083 0.000 0.872 280 S HN 0.801 nan 8.310 nan 0.000 0.456 281 R N 1.659 122.074 120.500 -0.142 0.000 2.159 281 R HA -0.053 4.287 4.340 0.000 0.000 0.237 281 R C 1.516 177.710 176.300 -0.176 0.000 1.131 281 R CA 1.438 57.459 56.100 -0.131 0.000 0.982 281 R CB -1.097 29.140 30.300 -0.106 0.000 0.868 281 R HN 0.588 nan 8.270 nan 0.000 0.453 282 D N -0.668 119.575 120.400 -0.262 0.000 2.310 282 D HA -0.134 4.506 4.640 0.000 0.000 0.212 282 D C 1.027 177.003 176.300 -0.540 0.000 0.965 282 D CA 0.997 54.760 54.000 -0.394 0.000 0.879 282 D CB -0.063 40.434 40.800 -0.505 0.000 0.921 282 D HN 0.331 nan 8.370 nan 0.000 0.510 283 Y N -0.060 120.052 120.300 -0.313 0.000 2.458 283 Y HA 0.113 4.663 4.550 0.000 0.000 0.256 283 Y C 0.648 176.481 175.900 -0.112 0.000 1.159 283 Y CA -0.680 57.286 58.100 -0.223 0.000 1.261 283 Y CB -0.029 38.273 38.460 -0.264 0.000 1.119 283 Y HN -0.219 nan 8.280 nan 0.000 0.524 284 N N 0.926 119.614 118.700 -0.019 0.000 2.440 284 N HA 0.244 4.985 4.740 0.000 0.000 0.265 284 N C 1.001 176.545 175.510 0.057 0.000 1.239 284 N CA 1.604 54.661 53.050 0.013 0.000 0.909 284 N CB 0.365 38.815 38.487 -0.061 0.000 1.066 284 N HN 0.509 nan 8.380 nan 0.000 0.474 285 G N 1.469 110.357 108.800 0.147 0.000 2.195 285 G HA2 -0.250 3.710 3.960 0.000 0.000 0.224 285 G HA3 -0.250 3.710 3.960 0.000 0.000 0.224 285 G C 0.192 175.103 174.900 0.019 0.000 0.990 285 G CA 0.166 45.329 45.100 0.106 0.000 0.639 285 G HN 0.830 nan 8.290 nan 0.000 0.514 286 S N 1.031 116.757 115.700 0.043 0.000 2.537 286 S HA 0.417 4.888 4.470 0.000 0.000 0.286 286 S C 1.821 176.406 174.600 -0.026 0.000 1.299 286 S CA 1.379 59.601 58.200 0.037 0.000 1.067 286 S CB 0.772 64.079 63.200 0.179 0.000 0.864 286 S HN 1.216 nan 8.310 nan 0.000 0.494 287 T N 1.933 116.409 114.554 -0.131 0.000 3.060 287 T HA 0.177 4.527 4.350 0.000 0.000 0.249 287 T C 0.807 175.439 174.700 -0.114 0.000 1.079 287 T CA 0.306 62.218 62.100 -0.312 0.000 1.013 287 T CB -0.591 67.918 68.868 -0.598 0.000 0.975 287 T HN 0.591 nan 8.240 nan 0.000 0.518 288 V N -0.338 119.577 119.914 0.000 0.000 3.214 288 V HA 0.530 4.650 4.120 0.000 0.000 0.306 288 V C 1.180 177.332 176.094 0.098 0.000 1.078 288 V CA -0.372 61.960 62.300 0.054 0.000 1.077 288 V CB 1.110 32.986 31.823 0.088 0.000 1.121 288 V HN 0.188 nan 8.190 nan 0.000 0.468 289 S N 0.241 115.998 115.700 0.096 0.000 2.486 289 S HA 0.202 4.672 4.470 0.000 0.000 0.220 289 S C 0.785 175.458 174.600 0.122 0.000 1.011 289 S CA 0.833 59.097 58.200 0.107 0.000 0.921 289 S CB 0.063 63.299 63.200 0.060 0.000 0.785 289 S HN 1.070 nan 8.310 nan 0.000 0.517 290 S N 0.763 116.545 115.700 0.137 0.000 2.584 290 S HA 0.448 4.918 4.470 0.000 0.000 0.280 290 S C -1.435 173.262 174.600 0.163 0.000 1.162 290 S CA -0.508 57.789 58.200 0.161 0.000 0.951 290 S CB 1.449 64.760 63.200 0.186 0.000 1.108 290 S HN 0.050 nan 8.310 nan 0.000 0.464 291 T N 5.639 120.284 114.554 0.152 0.000 2.815 291 T HA 0.439 4.789 4.350 0.000 0.000 0.289 291 T C -0.123 174.623 174.700 0.076 0.000 1.000 291 T CA -0.541 61.651 62.100 0.154 0.000 0.958 291 T CB 0.449 69.464 68.868 0.245 0.000 0.944 291 T HN 0.562 nan 8.240 nan 0.000 0.442 292 I N 3.175 123.765 120.570 0.034 0.000 2.556 292 I HA 0.082 4.253 4.170 0.000 0.000 0.284 292 I C 0.929 176.976 176.117 -0.116 0.000 1.114 292 I CA -0.029 61.213 61.300 -0.097 0.000 1.418 292 I CB 0.385 38.367 38.000 -0.031 0.000 1.394 292 I HN 0.703 nan 8.210 nan 0.000 0.552 293 D N 6.507 126.825 120.400 -0.137 0.000 2.524 293 D HA 0.261 4.901 4.640 0.000 0.000 0.222 293 D C 1.048 177.262 176.300 -0.142 0.000 1.142 293 D CA -0.194 53.774 54.000 -0.053 0.000 0.973 293 D CB 1.039 41.811 40.800 -0.047 0.000 1.025 293 D HN 0.668 nan 8.370 nan 0.000 0.519 294 A N 3.894 126.561 122.820 -0.255 0.000 1.948 294 A HA -0.192 4.128 4.320 0.000 0.000 0.220 294 A C 2.216 179.747 177.584 -0.089 0.000 1.177 294 A CA 0.969 52.876 52.037 -0.217 0.000 0.636 294 A CB -0.351 18.384 19.000 -0.442 0.000 0.815 294 A HN 0.685 nan 8.150 nan 0.000 0.449 295 L N -0.495 120.687 121.223 -0.068 0.000 2.265 295 L HA -0.120 4.220 4.340 0.000 0.000 0.215 295 L C 2.268 179.121 176.870 -0.028 0.000 1.117 295 L CA 1.256 56.080 54.840 -0.027 0.000 0.782 295 L CB -0.242 41.815 42.059 -0.004 0.000 0.914 295 L HN 0.306 nan 8.230 nan 0.000 0.441 296 S N -1.580 114.090 115.700 -0.049 0.000 2.558 296 S HA 0.002 4.472 4.470 0.000 0.000 0.217 296 S C 0.865 175.424 174.600 -0.068 0.000 0.975 296 S CA 0.018 58.181 58.200 -0.062 0.000 0.912 296 S CB -0.081 63.059 63.200 -0.099 0.000 0.776 296 S HN 0.339 nan 8.310 nan 0.000 0.526 297 T N 3.064 117.582 114.554 -0.062 0.000 2.871 297 T HA 0.183 4.533 4.350 0.000 0.000 0.296 297 T C -0.324 174.353 174.700 -0.039 0.000 0.998 297 T CA 0.745 62.814 62.100 -0.052 0.000 1.162 297 T CB 0.116 68.971 68.868 -0.023 0.000 0.947 297 T HN 0.256 nan 8.240 nan 0.000 0.536 298 M N 3.740 123.314 119.600 -0.043 0.000 2.457 298 M HA 0.623 5.103 4.480 0.000 0.000 0.300 298 M C -1.807 174.469 176.300 -0.041 0.000 1.141 298 M CA -0.729 54.549 55.300 -0.037 0.000 0.901 298 M CB 1.794 34.373 32.600 -0.035 0.000 1.687 298 M HN 0.359 nan 8.290 nan 0.000 0.449 299 V N 5.130 125.020 119.914 -0.040 0.000 2.760 299 V HA 0.608 4.728 4.120 0.000 0.000 0.309 299 V C -0.938 175.134 176.094 -0.037 0.000 1.077 299 V CA -0.605 61.666 62.300 -0.048 0.000 0.910 299 V CB 2.352 34.136 31.823 -0.066 0.000 1.008 299 V HN 0.777 nan 8.190 nan 0.000 0.424 300 I N 2.773 123.322 120.570 -0.035 0.000 2.545 300 I HA 0.487 4.657 4.170 0.000 0.000 0.292 300 I C 0.067 176.168 176.117 -0.027 0.000 1.040 300 I CA -0.513 60.771 61.300 -0.026 0.000 1.068 300 I CB 1.995 39.983 38.000 -0.020 0.000 1.251 300 I HN 0.632 nan 8.210 nan 0.000 0.424 301 D N 4.236 124.622 120.400 -0.023 0.000 3.018 301 D HA -0.217 4.423 4.640 0.000 0.000 0.224 301 D C 1.257 177.541 176.300 -0.028 0.000 1.185 301 D CA 1.771 55.758 54.000 -0.021 0.000 0.858 301 D CB -0.987 39.804 40.800 -0.015 0.000 1.112 301 D HN 1.166 nan 8.370 nan 0.000 0.415 302 G N -0.548 108.228 108.800 -0.040 0.000 2.187 302 G HA2 -0.408 3.552 3.960 0.000 0.000 0.261 302 G HA3 -0.408 3.552 3.960 0.000 0.000 0.261 302 G C 1.143 176.005 174.900 -0.063 0.000 1.000 302 G CA 1.229 46.295 45.100 -0.057 0.000 0.718 302 G HN 0.424 nan 8.290 nan 0.000 0.519 303 K N -1.452 118.921 120.400 -0.046 0.000 2.462 303 K HA 0.315 4.635 4.320 0.000 0.000 0.201 303 K C 1.078 177.660 176.600 -0.030 0.000 1.268 303 K CA 0.200 56.466 56.287 -0.036 0.000 0.933 303 K CB 0.350 32.840 32.500 -0.016 0.000 1.162 303 K HN 0.516 nan 8.250 nan 0.000 0.527 304 M N 2.051 121.633 119.600 -0.029 0.000 2.180 304 M HA 0.293 4.773 4.480 0.000 0.000 0.350 304 M C -1.176 175.106 176.300 -0.030 0.000 1.125 304 M CA -0.454 54.834 55.300 -0.020 0.000 1.031 304 M CB 1.505 34.098 32.600 -0.013 0.000 1.623 304 M HN -0.193 nan 8.290 nan 0.000 0.451 305 V N 5.227 125.127 119.914 -0.023 0.000 2.864 305 V HA 0.642 4.762 4.120 0.000 0.000 0.314 305 V C -1.398 174.690 176.094 -0.010 0.000 1.073 305 V CA -0.683 61.600 62.300 -0.029 0.000 0.956 305 V CB 2.433 34.230 31.823 -0.044 0.000 1.023 305 V HN 0.925 nan 8.190 nan 0.000 0.435 306 K N 3.925 124.310 120.400 -0.024 0.000 2.426 306 K HA 0.757 5.077 4.320 0.000 0.000 0.254 306 K C -2.122 174.444 176.600 -0.056 0.000 0.936 306 K CA -0.501 55.769 56.287 -0.027 0.000 0.801 306 K CB 2.027 34.505 32.500 -0.038 0.000 1.139 306 K HN 0.518 nan 8.250 nan 0.000 0.424 307 V N 4.275 124.145 119.914 -0.072 0.000 2.588 307 V HA 0.402 4.522 4.120 0.000 0.000 0.304 307 V C -0.745 175.185 176.094 -0.273 0.000 1.042 307 V CA -0.913 61.267 62.300 -0.201 0.000 0.877 307 V CB 1.890 33.541 31.823 -0.287 0.000 0.996 307 V HN 0.543 nan 8.190 nan 0.000 0.425 308 V N 3.396 123.115 119.914 -0.324 0.000 2.459 308 V HA 0.681 4.801 4.120 0.000 0.000 0.295 308 V C -0.055 175.768 176.094 -0.451 0.000 1.029 308 V CA -0.200 61.889 62.300 -0.352 0.000 0.874 308 V CB 1.977 33.594 31.823 -0.343 0.000 0.985 308 V HN 0.862 nan 8.190 nan 0.000 0.438 309 S N 3.795 119.249 115.700 -0.409 0.000 2.571 309 S HA 0.638 5.108 4.470 0.000 0.000 0.284 309 S C -1.327 173.145 174.600 -0.213 0.000 1.128 309 S CA -0.593 57.427 58.200 -0.300 0.000 0.970 309 S CB 0.804 63.903 63.200 -0.169 0.000 1.039 309 S HN 0.546 nan 8.310 nan 0.000 0.485 310 W N 3.911 125.099 121.300 -0.187 0.000 2.303 310 W HA 0.587 5.247 4.660 0.000 0.000 0.334 310 W C -0.478 176.037 176.519 -0.006 0.000 1.197 310 W CA -0.261 56.907 57.345 -0.295 0.000 1.262 310 W CB 0.742 29.548 29.460 -1.090 0.000 1.153 310 W HN 0.662 nan 8.180 nan 0.000 0.596 311 Y N -0.242 120.109 120.300 0.086 0.000 2.376 311 Y HA 0.212 4.762 4.550 0.000 0.000 0.321 311 Y C -1.187 174.757 175.900 0.074 0.000 1.189 311 Y CA -2.151 55.995 58.100 0.077 0.000 1.069 311 Y CB 0.356 38.856 38.460 0.066 0.000 1.292 311 Y HN 0.349 nan 8.280 nan 0.000 0.430 312 D N 4.499 124.985 120.400 0.144 0.000 2.359 312 D HA 0.028 4.669 4.640 0.000 0.000 0.250 312 D C 0.775 177.137 176.300 0.104 0.000 1.264 312 D CA 0.214 54.257 54.000 0.071 0.000 0.911 312 D CB 0.568 41.451 40.800 0.138 0.000 1.056 312 D HN 0.845 nan 8.370 nan 0.000 0.499 313 N N 3.552 122.227 118.700 -0.042 0.000 2.272 313 N HA -0.211 4.529 4.740 0.000 0.000 0.185 313 N C 0.777 176.381 175.510 0.156 0.000 1.014 313 N CA 1.062 54.160 53.050 0.080 0.000 0.870 313 N CB 0.056 38.473 38.487 -0.115 0.000 0.975 313 N HN 0.568 nan 8.380 nan 0.000 0.433 314 E N 0.301 120.586 120.200 0.142 0.000 2.057 314 E HA -0.003 4.347 4.350 0.000 0.000 0.190 314 E C 1.806 178.515 176.600 0.180 0.000 0.969 314 E CA 1.219 57.720 56.400 0.168 0.000 0.812 314 E CB -0.110 29.709 29.700 0.199 0.000 0.777 314 E HN 0.333 nan 8.360 nan 0.000 0.455 315 T N 0.760 115.405 114.554 0.152 0.000 2.701 315 T HA -0.111 4.239 4.350 0.000 0.000 0.263 315 T C 1.974 176.816 174.700 0.237 0.000 1.040 315 T CA 1.270 63.462 62.100 0.152 0.000 1.147 315 T CB -0.757 68.151 68.868 0.067 0.000 0.865 315 T HN 0.338 nan 8.240 nan 0.000 0.426 316 G N 0.208 109.124 108.800 0.193 0.000 2.491 316 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 316 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 316 G C 1.408 176.445 174.900 0.228 0.000 1.180 316 G CA 1.087 46.298 45.100 0.186 0.000 0.774 316 G HN 0.535 nan 8.290 nan 0.000 0.562 317 Y N 1.869 122.252 120.300 0.138 0.000 2.165 317 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 317 Y C 3.163 179.118 175.900 0.092 0.000 1.155 317 Y CA 1.905 60.070 58.100 0.107 0.000 1.164 317 Y CB -0.134 38.394 38.460 0.113 0.000 0.978 317 Y HN 0.235 nan 8.280 nan 0.000 0.513 318 S N -0.819 115.022 115.700 0.235 0.000 2.382 318 S HA -0.194 4.276 4.470 0.000 0.000 0.228 318 S C 1.747 176.334 174.600 -0.022 0.000 1.027 318 S CA 1.265 59.523 58.200 0.098 0.000 0.991 318 S CB -0.490 62.776 63.200 0.109 0.000 0.823 318 S HN 0.624 nan 8.310 nan 0.000 0.469 319 H N 0.734 119.791 119.070 -0.022 0.000 2.389 319 H HA 0.106 4.662 4.556 0.000 0.000 0.299 319 H C 2.210 177.489 175.328 -0.082 0.000 1.081 319 H CA 0.863 56.887 56.048 -0.040 0.000 1.345 319 H CB 0.114 29.867 29.762 -0.015 0.000 1.393 319 H HN 0.141 nan 8.280 nan 0.000 0.520 320 R N 0.647 121.140 120.500 -0.012 0.000 2.096 320 R HA -0.072 4.268 4.340 0.000 0.000 0.235 320 R C 2.439 178.612 176.300 -0.211 0.000 1.127 320 R CA 0.408 56.432 56.100 -0.126 0.000 0.968 320 R CB -0.893 29.292 30.300 -0.192 0.000 0.861 320 R HN 0.172 nan 8.270 nan 0.000 0.440 321 V N 0.564 120.310 119.914 -0.280 0.000 2.343 321 V HA -0.194 3.926 4.120 0.000 0.000 0.247 321 V C 2.508 178.510 176.094 -0.153 0.000 1.051 321 V CA 1.502 63.652 62.300 -0.251 0.000 1.036 321 V CB -0.398 31.300 31.823 -0.208 0.000 0.654 321 V HN 0.021 nan 8.190 nan 0.000 0.451 322 V N 0.048 119.882 119.914 -0.134 0.000 2.358 322 V HA -0.228 3.892 4.120 0.000 0.000 0.246 322 V C 2.281 178.325 176.094 -0.083 0.000 1.047 322 V CA 2.065 64.296 62.300 -0.115 0.000 1.035 322 V CB -0.690 31.045 31.823 -0.147 0.000 0.658 322 V HN 0.558 nan 8.190 nan 0.000 0.452 323 D N 0.016 120.375 120.400 -0.069 0.000 2.123 323 D HA -0.175 4.465 4.640 0.000 0.000 0.196 323 D C 1.974 178.255 176.300 -0.031 0.000 0.992 323 D CA 1.267 55.244 54.000 -0.038 0.000 0.833 323 D CB -0.318 40.457 40.800 -0.042 0.000 0.954 323 D HN 0.349 nan 8.370 nan 0.000 0.455 324 L N 0.833 122.004 121.223 -0.086 0.000 2.083 324 L HA -0.052 4.288 4.340 0.000 0.000 0.209 324 L C 2.105 178.940 176.870 -0.059 0.000 1.083 324 L CA 1.662 56.447 54.840 -0.092 0.000 0.752 324 L CB -0.759 41.206 42.059 -0.157 0.000 0.899 324 L HN -0.029 nan 8.230 nan 0.000 0.433 325 A N -0.480 122.293 122.820 -0.078 0.000 1.902 325 A HA -0.088 4.232 4.320 0.000 0.000 0.217 325 A C 2.454 180.009 177.584 -0.050 0.000 1.181 325 A CA 1.808 53.797 52.037 -0.079 0.000 0.623 325 A CB -1.164 17.783 19.000 -0.089 0.000 0.818 325 A HN 0.559 nan 8.150 nan 0.000 0.443 326 A N -1.619 121.185 122.820 -0.026 0.000 1.902 326 A HA -0.091 4.229 4.320 0.000 0.000 0.217 326 A C 2.140 179.733 177.584 0.015 0.000 1.181 326 A CA 1.646 53.677 52.037 -0.011 0.000 0.623 326 A CB -0.831 18.168 19.000 -0.002 0.000 0.818 326 A HN 0.686 nan 8.150 nan 0.000 0.443 327 Y N 0.531 120.783 120.300 -0.080 0.000 2.097 327 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 327 Y C 2.097 177.954 175.900 -0.073 0.000 1.152 327 Y CA 1.932 59.991 58.100 -0.068 0.000 1.136 327 Y CB -0.309 38.098 38.460 -0.088 0.000 0.975 327 Y HN 0.271 nan 8.280 nan 0.000 0.498 328 I N -0.094 120.448 120.570 -0.047 0.000 2.163 328 I HA -0.409 3.761 4.170 0.000 0.000 0.243 328 I C 2.675 178.763 176.117 -0.048 0.000 1.085 328 I CA 1.382 62.589 61.300 -0.156 0.000 1.347 328 I CB -0.877 36.979 38.000 -0.240 0.000 1.044 328 I HN 0.370 nan 8.210 nan 0.000 0.408 329 A N 0.857 123.646 122.820 -0.052 0.000 1.892 329 A HA -0.281 4.039 4.320 0.000 0.000 0.218 329 A C 2.454 180.011 177.584 -0.046 0.000 1.188 329 A CA 2.520 54.536 52.037 -0.035 0.000 0.631 329 A CB -1.037 17.939 19.000 -0.040 0.000 0.822 329 A HN 0.563 nan 8.150 nan 0.000 0.447 330 S N -1.033 114.615 115.700 -0.086 0.000 2.469 330 S HA -0.104 4.366 4.470 0.000 0.000 0.238 330 S C 1.534 176.064 174.600 -0.116 0.000 0.998 330 S CA 1.634 59.771 58.200 -0.106 0.000 0.957 330 S CB -0.190 62.925 63.200 -0.141 0.000 0.764 330 S HN 0.379 nan 8.310 nan 0.000 0.514 331 K N 1.445 121.782 120.400 -0.105 0.000 2.426 331 K HA 0.391 4.711 4.320 0.000 0.000 0.193 331 K C 0.787 177.388 176.600 0.001 0.000 1.028 331 K CA 0.510 56.767 56.287 -0.050 0.000 1.047 331 K CB -0.023 32.522 32.500 0.073 0.000 0.821 331 K HN 0.616 nan 8.250 nan 0.000 0.513 332 G N 0.602 109.405 108.800 0.005 0.000 3.039 332 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 332 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 332 G C -1.096 173.829 174.900 0.042 0.000 1.066 332 G CA -0.868 44.239 45.100 0.012 0.000 0.774 332 G HN -0.030 nan 8.290 nan 0.000 0.591 333 L N 0.000 121.241 121.223 0.029 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.863 54.840 0.039 0.000 0.813 333 L CB 0.000 42.074 42.059 0.024 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502