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 3nxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.075 176.094 -0.033 0.000 1.182 1 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 G N 1.513 110.286 108.800 -0.045 0.000 2.882 2 G HA2 0.590 4.554 3.960 0.007 0.000 0.164 2 G HA3 0.590 4.554 3.960 0.007 0.000 0.164 2 G C 0.346 175.188 174.900 -0.097 0.000 1.429 2 G CA 0.297 45.362 45.100 -0.057 0.000 1.059 2 G HN 1.191 nan 8.290 nan 0.000 0.581 3 S N -0.828 114.787 115.700 -0.142 0.000 2.585 3 S HA 0.414 4.888 4.470 0.007 0.000 0.273 3 S C -0.368 174.086 174.600 -0.244 0.000 1.339 3 S CA -0.453 57.619 58.200 -0.213 0.000 1.028 3 S CB 1.420 64.476 63.200 -0.241 0.000 0.906 3 S HN 0.541 nan 8.310 nan 0.000 0.528 4 L N 2.309 123.398 121.223 -0.222 0.000 2.295 4 L HA 0.558 4.902 4.340 0.007 0.000 0.285 4 L C -0.801 175.945 176.870 -0.206 0.000 1.035 4 L CA -0.077 54.659 54.840 -0.174 0.000 0.806 4 L CB 0.580 42.616 42.059 -0.039 0.000 1.214 4 L HN 0.766 nan 8.230 nan 0.000 0.426 5 N N 3.575 122.116 118.700 -0.265 0.000 2.264 5 N HA 0.430 5.175 4.740 0.007 0.000 0.288 5 N C -1.585 173.960 175.510 0.058 0.000 1.094 5 N CA -0.433 52.468 53.050 -0.250 0.000 0.817 5 N CB 1.877 39.722 38.487 -1.070 0.000 1.604 5 N HN 0.476 nan 8.380 nan 0.000 0.473 6 C N 1.349 120.834 119.300 0.308 0.000 2.391 6 C HA 0.674 5.138 4.460 0.007 0.000 0.339 6 C C 0.463 175.842 174.990 0.648 0.000 1.205 6 C CA -0.642 58.682 59.018 0.510 0.000 1.937 6 C CB 0.558 28.612 27.740 0.523 0.000 2.341 6 C HN 0.687 nan 8.230 nan 0.000 0.516 7 I N 2.202 123.188 120.570 0.693 0.000 2.582 7 I HA 0.816 4.990 4.170 0.007 0.000 0.292 7 I C -1.264 175.135 176.117 0.471 0.000 1.066 7 I CA -0.241 61.409 61.300 0.583 0.000 1.053 7 I CB 1.536 39.812 38.000 0.461 0.000 1.241 7 I HN 0.500 nan 8.210 nan 0.000 0.421 8 V N 6.386 126.439 119.914 0.231 0.000 3.048 8 V HA 0.872 4.996 4.120 0.007 0.000 0.303 8 V C -1.307 174.813 176.094 0.044 0.000 1.214 8 V CA -0.170 62.138 62.300 0.013 0.000 0.984 8 V CB 2.133 33.557 31.823 -0.665 0.000 1.054 8 V HN 0.893 nan 8.190 nan 0.000 0.430 9 A N 4.236 127.119 122.820 0.105 0.000 2.331 9 A HA 0.925 5.249 4.320 0.007 0.000 0.320 9 A C -1.117 176.531 177.584 0.107 0.000 1.138 9 A CA -0.403 51.674 52.037 0.067 0.000 0.790 9 A CB 1.725 20.804 19.000 0.133 0.000 1.206 9 A HN 1.728 nan 8.150 nan 0.000 0.470 10 V N 2.709 122.572 119.914 -0.084 0.000 2.851 10 V HA 0.669 4.793 4.120 0.007 0.000 0.307 10 V C 0.151 176.226 176.094 -0.032 0.000 1.129 10 V CA 0.111 62.438 62.300 0.045 0.000 0.932 10 V CB 2.330 34.110 31.823 -0.071 0.000 1.024 10 V HN 1.480 nan 8.190 nan 0.000 0.426 11 S N 4.164 119.968 115.700 0.174 0.000 2.655 11 S HA 0.319 4.794 4.470 0.007 0.000 0.265 11 S C 0.820 175.515 174.600 0.157 0.000 1.240 11 S CA 0.007 58.319 58.200 0.187 0.000 0.986 11 S CB 1.138 64.627 63.200 0.482 0.000 0.985 11 S HN 0.830 nan 8.310 nan 0.000 0.562 12 Q N 1.037 120.918 119.800 0.133 0.000 2.135 12 Q HA -0.136 4.208 4.340 0.007 0.000 0.204 12 Q C 1.230 177.311 176.000 0.136 0.000 0.981 12 Q CA 1.534 57.397 55.803 0.100 0.000 0.856 12 Q CB -0.322 28.451 28.738 0.058 0.000 0.902 12 Q HN 0.855 nan 8.270 nan 0.000 0.425 13 N N -0.414 118.400 118.700 0.189 0.000 2.362 13 N HA -0.043 4.701 4.740 0.007 0.000 0.211 13 N C -0.029 175.697 175.510 0.361 0.000 1.170 13 N CA 0.319 53.507 53.050 0.231 0.000 0.828 13 N CB 0.487 39.120 38.487 0.243 0.000 1.034 13 N HN 0.115 nan 8.380 nan 0.000 0.475 14 M N -2.081 117.711 119.600 0.320 0.000 2.976 14 M HA -0.113 4.371 4.480 0.007 0.000 0.206 14 M C 0.431 176.994 176.300 0.439 0.000 0.591 14 M CA 0.566 56.097 55.300 0.384 0.000 0.777 14 M CB -2.325 30.505 32.600 0.382 0.000 2.782 14 M HN 0.360 nan 8.290 nan 0.000 0.331 15 G N 1.142 110.118 108.800 0.294 0.000 2.390 15 G HA2 0.543 4.507 3.960 0.007 0.000 0.270 15 G HA3 0.543 4.507 3.960 0.007 0.000 0.270 15 G C 1.043 175.983 174.900 0.067 0.000 1.211 15 G CA -0.075 44.976 45.100 -0.082 0.000 0.842 15 G HN 0.698 nan 8.290 nan 0.000 0.519 16 I N 0.153 120.676 120.570 -0.078 0.000 4.187 16 I HA 0.532 4.706 4.170 0.007 0.000 0.326 16 I C 0.737 176.722 176.117 -0.220 0.000 1.302 16 I CA -0.160 61.145 61.300 0.009 0.000 1.196 16 I CB 0.851 38.949 38.000 0.163 0.000 1.095 16 I HN 0.521 nan 8.210 nan 0.000 0.411 17 G N 1.322 109.944 108.800 -0.295 0.000 2.677 17 G HA2 0.548 4.512 3.960 0.007 0.000 0.291 17 G HA3 0.548 4.512 3.960 0.007 0.000 0.291 17 G C -1.920 172.798 174.900 -0.303 0.000 1.435 17 G CA -0.712 44.200 45.100 -0.314 0.000 0.826 17 G HN 0.101 nan 8.290 nan 0.000 0.491 18 K N 0.877 121.115 120.400 -0.270 0.000 2.637 18 K HA 0.314 4.638 4.320 0.007 0.000 0.248 18 K C -0.035 176.474 176.600 -0.152 0.000 0.971 18 K CA -0.651 55.522 56.287 -0.189 0.000 0.858 18 K CB 0.451 32.843 32.500 -0.180 0.000 1.170 18 K HN 0.464 nan 8.250 nan 0.000 0.443 19 N N 2.935 121.573 118.700 -0.104 0.000 2.727 19 N HA -0.207 4.537 4.740 0.007 0.000 0.249 19 N C 0.368 175.822 175.510 -0.094 0.000 1.048 19 N CA 1.684 54.685 53.050 -0.080 0.000 0.714 19 N CB -1.070 37.375 38.487 -0.069 0.000 0.959 19 N HN 1.132 nan 8.380 nan 0.000 0.544 20 G N -1.305 107.433 108.800 -0.104 0.000 2.136 20 G HA2 -0.278 3.686 3.960 0.007 0.000 0.242 20 G HA3 -0.278 3.686 3.960 0.007 0.000 0.242 20 G C -0.342 174.470 174.900 -0.146 0.000 0.989 20 G CA 0.549 45.591 45.100 -0.097 0.000 0.682 20 G HN 0.629 nan 8.290 nan 0.000 0.522 21 D N -0.981 119.300 120.400 -0.199 0.000 2.566 21 D HA 0.605 5.250 4.640 0.007 0.000 0.254 21 D C 0.557 176.625 176.300 -0.386 0.000 1.090 21 D CA -0.677 53.165 54.000 -0.263 0.000 1.034 21 D CB 1.305 41.964 40.800 -0.236 0.000 1.434 21 D HN 0.089 nan 8.370 nan 0.000 0.509 22 L N 1.894 122.804 121.223 -0.521 0.000 2.397 22 L HA 0.204 4.548 4.340 0.007 0.000 0.271 22 L C -1.308 174.951 176.870 -1.018 0.000 1.148 22 L CA -1.347 52.944 54.840 -0.915 0.000 0.825 22 L CB 0.755 42.162 42.059 -1.087 0.000 1.117 22 L HN 0.286 nan 8.230 nan 0.000 0.456 23 P HA -0.135 nan 4.420 nan 0.000 0.218 23 P C -0.775 176.070 177.300 -0.758 0.000 1.148 23 P CA 1.094 63.724 63.100 -0.783 0.000 0.822 23 P CB 0.112 31.504 31.700 -0.513 0.000 0.784 24 W N -1.754 119.119 121.300 -0.711 0.000 2.576 24 W HA 0.633 5.298 4.660 0.007 0.000 0.360 24 W C -2.642 173.596 176.519 -0.468 0.000 1.109 24 W CA -3.142 53.583 57.345 -1.034 0.000 1.237 24 W CB -1.430 27.258 29.460 -1.287 0.000 1.369 24 W HN -0.333 nan 8.180 nan 0.000 0.609 25 P HA 0.160 nan 4.420 nan 0.000 0.271 25 P C -2.293 175.026 177.300 0.031 0.000 1.233 25 P CA -1.120 61.957 63.100 -0.038 0.000 0.789 25 P CB -0.309 31.408 31.700 0.029 0.000 0.951 26 P HA 0.057 nan 4.420 nan 0.000 0.261 26 P C -0.697 176.637 177.300 0.057 0.000 1.183 26 P CA 0.834 63.935 63.100 0.001 0.000 0.761 26 P CB 0.060 31.732 31.700 -0.048 0.000 0.785 27 L N 4.616 125.886 121.223 0.077 0.000 2.313 27 L HA 0.375 4.719 4.340 0.007 0.000 0.273 27 L C 1.541 178.479 176.870 0.112 0.000 1.028 27 L CA -0.601 54.270 54.840 0.051 0.000 0.871 27 L CB 1.209 43.190 42.059 -0.131 0.000 1.242 27 L HN 0.233 nan 8.230 nan 0.000 0.434 28 R N 1.007 121.588 120.500 0.134 0.000 2.073 28 R HA -0.112 4.232 4.340 0.007 0.000 0.234 28 R C 1.777 178.210 176.300 0.221 0.000 1.134 28 R CA 1.530 57.733 56.100 0.171 0.000 0.952 28 R CB -0.042 30.335 30.300 0.129 0.000 0.850 28 R HN 0.556 nan 8.270 nan 0.000 0.433 29 N N 0.180 119.013 118.700 0.220 0.000 2.354 29 N HA -0.125 4.619 4.740 0.007 0.000 0.179 29 N C 1.466 177.176 175.510 0.333 0.000 1.021 29 N CA 0.632 53.837 53.050 0.259 0.000 0.887 29 N CB -0.072 38.580 38.487 0.275 0.000 0.974 29 N HN 0.199 nan 8.380 nan 0.000 0.437 30 E N 0.613 120.991 120.200 0.296 0.000 2.031 30 E HA -0.135 4.219 4.350 0.007 0.000 0.193 30 E C 1.664 178.465 176.600 0.334 0.000 0.994 30 E CA 0.653 57.202 56.400 0.249 0.000 0.800 30 E CB -0.310 29.226 29.700 -0.272 0.000 0.752 30 E HN 0.228 nan 8.360 nan 0.000 0.447 31 F N 2.073 122.105 119.950 0.136 0.000 2.095 31 F HA -0.148 4.382 4.527 0.005 0.000 0.298 31 F C 2.413 178.325 175.800 0.185 0.000 1.104 31 F CA 1.575 59.661 58.000 0.144 0.000 1.232 31 F CB -0.230 38.807 39.000 0.063 0.000 0.987 31 F HN -0.045 nan 8.300 nan 0.000 0.475 32 R N -1.258 119.277 120.500 0.057 0.000 2.139 32 R HA -0.275 4.069 4.340 0.007 0.000 0.243 32 R C 2.201 178.445 176.300 -0.094 0.000 1.145 32 R CA 1.977 58.038 56.100 -0.065 0.000 0.976 32 R CB -1.171 29.159 30.300 0.051 0.000 0.866 32 R HN 0.507 nan 8.270 nan 0.000 0.449 33 Y N 0.568 120.806 120.300 -0.104 0.000 2.163 33 Y HA -0.271 4.283 4.550 0.006 0.000 0.288 33 Y C 2.158 177.898 175.900 -0.267 0.000 1.136 33 Y CA 1.591 59.570 58.100 -0.202 0.000 1.147 33 Y CB -0.435 37.880 38.460 -0.241 0.000 0.987 33 Y HN -0.002 nan 8.280 nan 0.000 0.509 34 F N 1.272 121.022 119.950 -0.333 0.000 2.091 34 F HA -0.304 4.226 4.527 0.005 0.000 0.299 34 F C 2.272 177.685 175.800 -0.644 0.000 1.103 34 F CA 2.130 59.839 58.000 -0.484 0.000 1.228 34 F CB -0.556 38.287 39.000 -0.262 0.000 0.984 34 F HN 0.121 nan 8.300 nan 0.000 0.477 35 Q N 0.402 119.825 119.800 -0.629 0.000 2.050 35 Q HA -0.242 4.102 4.340 0.007 0.000 0.202 35 Q C 2.470 178.108 176.000 -0.604 0.000 0.980 35 Q CA 2.018 57.440 55.803 -0.635 0.000 0.840 35 Q CB -0.700 27.739 28.738 -0.498 0.000 0.898 35 Q HN 0.509 nan 8.270 nan 0.000 0.424 36 R N -0.203 119.987 120.500 -0.516 0.000 2.073 36 R HA -0.099 4.245 4.340 0.007 0.000 0.234 36 R C 2.255 178.205 176.300 -0.582 0.000 1.134 36 R CA 1.328 57.163 56.100 -0.440 0.000 0.952 36 R CB -0.001 30.103 30.300 -0.326 0.000 0.850 36 R HN 0.130 nan 8.270 nan 0.000 0.433 37 M N 0.387 119.467 119.600 -0.867 0.000 2.117 37 M HA -0.106 4.378 4.480 0.007 0.000 0.262 37 M C 2.361 177.886 176.300 -1.292 0.000 1.065 37 M CA 2.281 56.953 55.300 -1.046 0.000 1.114 37 M CB -1.177 30.583 32.600 -1.399 0.000 1.361 37 M HN 0.350 nan 8.290 nan 0.000 0.408 38 T N -3.454 110.196 114.554 -1.506 0.000 3.014 38 T HA -0.009 4.345 4.350 0.007 0.000 0.263 38 T C 1.732 175.958 174.700 -0.790 0.000 1.078 38 T CA 1.504 62.609 62.100 -1.658 0.000 1.135 38 T CB -0.603 67.347 68.868 -1.529 0.000 0.895 38 T HN 0.257 nan 8.240 nan 0.000 0.480 39 T N 2.074 116.284 114.554 -0.573 0.000 2.896 39 T HA 0.054 4.408 4.350 0.007 0.000 0.263 39 T C 0.875 175.459 174.700 -0.192 0.000 1.050 39 T CA 0.816 62.735 62.100 -0.301 0.000 1.140 39 T CB -0.488 68.226 68.868 -0.256 0.000 0.877 39 T HN 0.421 nan 8.240 nan 0.000 0.457 40 T N 3.102 117.527 114.554 -0.215 0.000 2.761 40 T HA 0.278 4.632 4.350 0.007 0.000 0.287 40 T C -0.031 174.652 174.700 -0.027 0.000 0.931 40 T CA -0.025 62.007 62.100 -0.113 0.000 1.164 40 T CB 0.386 69.180 68.868 -0.124 0.000 0.876 40 T HN 0.109 nan 8.240 nan 0.000 0.534 41 S N 2.044 117.737 115.700 -0.012 0.000 2.454 41 S HA 0.395 4.869 4.470 0.007 0.000 0.306 41 S C 1.428 176.033 174.600 0.008 0.000 1.100 41 S CA -0.792 57.419 58.200 0.017 0.000 1.087 41 S CB 0.946 64.155 63.200 0.014 0.000 1.019 41 S HN 0.702 nan 8.310 nan 0.000 0.480 42 S N 3.809 119.520 115.700 0.018 0.000 2.345 42 S HA -0.012 4.462 4.470 0.007 0.000 0.219 42 S C 0.674 175.278 174.600 0.007 0.000 1.031 42 S CA 0.485 58.692 58.200 0.012 0.000 0.984 42 S CB -0.909 62.302 63.200 0.018 0.000 0.874 42 S HN 0.634 nan 8.310 nan 0.000 0.451 43 V N 4.343 124.262 119.914 0.008 0.000 2.486 43 V HA 0.106 4.230 4.120 0.007 0.000 0.290 43 V C 0.486 176.581 176.094 0.001 0.000 0.991 43 V CA -0.127 62.175 62.300 0.004 0.000 1.142 43 V CB -0.858 30.966 31.823 0.002 0.000 0.926 43 V HN 0.543 nan 8.190 nan 0.000 0.472 44 E N 5.104 125.303 120.200 -0.001 0.000 2.360 44 E HA 0.400 4.754 4.350 0.007 0.000 0.269 44 E C 1.063 177.661 176.600 -0.003 0.000 1.022 44 E CA 0.418 56.816 56.400 -0.003 0.000 0.887 44 E CB 0.650 30.348 29.700 -0.003 0.000 0.990 44 E HN 1.087 nan 8.360 nan 0.000 0.426 45 G N 3.342 112.139 108.800 -0.004 0.000 2.198 45 G HA2 -0.281 3.684 3.960 0.007 0.000 0.260 45 G HA3 -0.281 3.684 3.960 0.007 0.000 0.260 45 G C -0.188 174.709 174.900 -0.005 0.000 1.025 45 G CA 0.663 45.760 45.100 -0.005 0.000 0.769 45 G HN 0.528 nan 8.290 nan 0.000 0.507 46 K N -0.880 119.518 120.400 -0.005 0.000 2.400 46 K HA 0.651 4.975 4.320 0.007 0.000 0.246 46 K C -0.195 176.404 176.600 -0.002 0.000 0.995 46 K CA -0.855 55.429 56.287 -0.004 0.000 0.840 46 K CB 1.706 34.204 32.500 -0.004 0.000 1.293 46 K HN 0.202 nan 8.250 nan 0.000 0.445 47 Q N 0.904 120.705 119.800 0.001 0.000 2.413 47 Q HA 0.329 4.673 4.340 0.007 0.000 0.276 47 Q C -0.931 175.084 176.000 0.025 0.000 1.099 47 Q CA -1.128 54.679 55.803 0.008 0.000 0.814 47 Q CB 1.907 30.648 28.738 0.005 0.000 1.379 47 Q HN 0.453 nan 8.270 nan 0.000 0.436 48 N N 1.176 119.904 118.700 0.047 0.000 2.453 48 N HA 0.193 4.937 4.740 0.007 0.000 0.253 48 N C -0.699 174.872 175.510 0.101 0.000 1.252 48 N CA -0.092 53.020 53.050 0.103 0.000 0.917 48 N CB 0.459 39.066 38.487 0.200 0.000 1.117 48 N HN 0.393 nan 8.380 nan 0.000 0.442 49 L N 1.275 122.567 121.223 0.114 0.000 2.325 49 L HA 0.555 4.900 4.340 0.007 0.000 0.278 49 L C -0.685 176.287 176.870 0.170 0.000 1.023 49 L CA -0.794 54.111 54.840 0.108 0.000 0.811 49 L CB 1.483 43.563 42.059 0.036 0.000 1.249 49 L HN 0.357 nan 8.230 nan 0.000 0.431 50 V N 2.878 122.895 119.914 0.172 0.000 2.555 50 V HA 0.634 4.758 4.120 0.007 0.000 0.302 50 V C -0.362 175.832 176.094 0.168 0.000 1.038 50 V CA -0.618 61.802 62.300 0.200 0.000 0.887 50 V CB 1.512 33.454 31.823 0.198 0.000 0.991 50 V HN 0.691 nan 8.190 nan 0.000 0.434 51 I N 6.422 127.086 120.570 0.156 0.000 2.389 51 I HA 0.630 4.804 4.170 0.007 0.000 0.288 51 I C -0.089 176.088 176.117 0.100 0.000 0.999 51 I CA -0.476 60.886 61.300 0.104 0.000 1.129 51 I CB 1.776 39.816 38.000 0.066 0.000 1.288 51 I HN 0.855 nan 8.210 nan 0.000 0.444 52 M N 4.249 123.902 119.600 0.088 0.000 2.550 52 M HA 0.718 5.202 4.480 0.007 0.000 0.292 52 M C -0.226 176.105 176.300 0.052 0.000 1.221 52 M CA -0.679 54.663 55.300 0.070 0.000 0.873 52 M CB 1.904 34.588 32.600 0.140 0.000 1.727 52 M HN 0.468 nan 8.290 nan 0.000 0.459 53 G N 1.211 110.029 108.800 0.030 0.000 2.699 53 G HA2 0.139 4.103 3.960 0.007 0.000 0.246 53 G HA3 0.139 4.103 3.960 0.007 0.000 0.246 53 G C 0.278 175.247 174.900 0.115 0.000 1.219 53 G CA -0.317 44.813 45.100 0.050 0.000 0.866 53 G HN 1.035 nan 8.290 nan 0.000 0.572 54 K N 0.061 120.543 120.400 0.137 0.000 2.032 54 K HA -0.113 4.211 4.320 0.007 0.000 0.209 54 K C 2.379 179.212 176.600 0.388 0.000 1.048 54 K CA 1.547 57.990 56.287 0.259 0.000 0.927 54 K CB -0.191 32.454 32.500 0.243 0.000 0.712 54 K HN 0.471 nan 8.250 nan 0.000 0.441 55 K N -0.295 120.255 120.400 0.251 0.000 2.152 55 K HA -0.110 4.215 4.320 0.007 0.000 0.206 55 K C 2.036 178.733 176.600 0.162 0.000 1.048 55 K CA 1.779 58.191 56.287 0.208 0.000 0.933 55 K CB -0.059 32.505 32.500 0.108 0.000 0.721 55 K HN 0.232 nan 8.250 nan 0.000 0.447 56 T N 0.528 115.159 114.554 0.129 0.000 2.770 56 T HA -0.162 4.192 4.350 0.007 0.000 0.263 56 T C 1.191 175.928 174.700 0.062 0.000 1.039 56 T CA 0.791 62.934 62.100 0.072 0.000 1.142 56 T CB -0.263 68.639 68.868 0.057 0.000 0.868 56 T HN 0.456 nan 8.240 nan 0.000 0.435 57 W N 1.416 122.671 121.300 -0.076 0.000 2.304 57 W HA -0.228 4.436 4.660 0.008 0.000 0.315 57 W C 1.326 177.652 176.519 -0.323 0.000 1.233 57 W CA 1.230 58.435 57.345 -0.233 0.000 1.261 57 W CB -0.687 28.558 29.460 -0.358 0.000 1.150 57 W HN 0.297 nan 8.180 nan 0.000 0.494 58 F N 1.337 121.273 119.950 -0.023 0.000 2.661 58 F HA -0.127 4.404 4.527 0.007 0.000 0.298 58 F C 2.755 178.449 175.800 -0.176 0.000 1.137 58 F CA 1.483 59.406 58.000 -0.128 0.000 1.454 58 F CB -0.528 38.490 39.000 0.030 0.000 1.103 58 F HN -0.126 nan 8.300 nan 0.000 0.577 59 S N -0.231 115.443 115.700 -0.043 0.000 2.558 59 S HA 0.104 4.578 4.470 0.007 0.000 0.217 59 S C 0.636 175.114 174.600 -0.203 0.000 0.975 59 S CA -0.166 57.972 58.200 -0.103 0.000 0.912 59 S CB -0.777 62.371 63.200 -0.087 0.000 0.776 59 S HN 0.199 nan 8.310 nan 0.000 0.526 60 I N 3.479 123.868 120.570 -0.302 0.000 2.517 60 I HA 0.203 4.377 4.170 0.007 0.000 0.285 60 I C -2.323 173.608 176.117 -0.311 0.000 1.106 60 I CA -2.190 58.907 61.300 -0.338 0.000 1.402 60 I CB 0.272 37.996 38.000 -0.461 0.000 1.399 60 I HN 0.008 nan 8.210 nan 0.000 0.535 61 P HA -0.112 nan 4.420 nan 0.000 0.260 61 P C 0.607 177.781 177.300 -0.210 0.000 1.172 61 P CA 0.331 63.301 63.100 -0.216 0.000 0.760 61 P CB 0.500 32.064 31.700 -0.226 0.000 0.773 62 E N 5.114 125.205 120.200 -0.181 0.000 2.208 62 E HA -0.285 4.069 4.350 0.007 0.000 0.202 62 E C 1.675 178.200 176.600 -0.124 0.000 1.014 62 E CA 1.880 58.181 56.400 -0.166 0.000 0.819 62 E CB -0.372 29.264 29.700 -0.106 0.000 0.735 62 E HN 0.415 nan 8.360 nan 0.000 0.469 63 K N -0.061 120.280 120.400 -0.097 0.000 2.113 63 K HA -0.138 4.186 4.320 0.007 0.000 0.208 63 K C 0.515 177.089 176.600 -0.043 0.000 1.047 63 K CA 1.659 57.912 56.287 -0.058 0.000 0.928 63 K CB -0.081 32.391 32.500 -0.047 0.000 0.716 63 K HN 0.151 nan 8.250 nan 0.000 0.446 64 N N 1.027 119.688 118.700 -0.066 0.000 2.451 64 N HA 0.030 4.775 4.740 0.007 0.000 0.264 64 N C -0.796 174.653 175.510 -0.103 0.000 1.167 64 N CA 0.042 53.078 53.050 -0.022 0.000 0.898 64 N CB 0.737 39.267 38.487 0.072 0.000 1.176 64 N HN 0.077 nan 8.380 nan 0.000 0.507 65 R N 2.013 122.421 120.500 -0.154 0.000 2.371 65 R HA 0.298 4.642 4.340 0.007 0.000 0.312 65 R C -2.315 173.954 176.300 -0.052 0.000 0.980 65 R CA -1.373 54.567 56.100 -0.266 0.000 0.867 65 R CB 1.573 31.588 30.300 -0.476 0.000 1.163 65 R HN 0.049 nan 8.270 nan 0.000 0.492 66 P HA 0.019 nan 4.420 nan 0.000 0.273 66 P C -0.468 176.886 177.300 0.089 0.000 1.250 66 P CA -0.332 62.860 63.100 0.153 0.000 0.793 66 P CB 0.831 32.622 31.700 0.151 0.000 1.011 67 L N 0.866 122.172 121.223 0.139 0.000 2.500 67 L HA 0.091 4.435 4.340 0.007 0.000 0.272 67 L C 1.332 178.274 176.870 0.121 0.000 1.149 67 L CA 0.131 55.049 54.840 0.131 0.000 0.897 67 L CB -0.428 41.732 42.059 0.169 0.000 1.178 67 L HN 0.268 nan 8.230 nan 0.000 0.473 68 K N 2.370 122.819 120.400 0.083 0.000 2.355 68 K HA 0.194 4.518 4.320 0.007 0.000 0.270 68 K C 1.118 177.743 176.600 0.042 0.000 1.003 68 K CA 0.684 57.014 56.287 0.072 0.000 0.957 68 K CB 0.694 33.221 32.500 0.045 0.000 0.939 68 K HN 0.860 nan 8.250 nan 0.000 0.482 69 G N 2.119 110.947 108.800 0.046 0.000 2.205 69 G HA2 -0.304 3.660 3.960 0.007 0.000 0.261 69 G HA3 -0.304 3.660 3.960 0.007 0.000 0.261 69 G C 0.007 174.915 174.900 0.013 0.000 0.980 69 G CA 0.213 45.320 45.100 0.011 0.000 0.632 69 G HN 0.567 nan 8.290 nan 0.000 0.533 70 R N -0.688 119.843 120.500 0.051 0.000 2.778 70 R HA 0.725 5.069 4.340 0.007 0.000 0.277 70 R C -0.014 176.378 176.300 0.153 0.000 0.977 70 R CA -0.991 55.152 56.100 0.071 0.000 0.950 70 R CB 1.441 31.773 30.300 0.053 0.000 1.165 70 R HN 0.176 nan 8.270 nan 0.000 0.474 71 I N 1.859 122.515 120.570 0.144 0.000 2.416 71 I HA 0.088 4.262 4.170 0.007 0.000 0.288 71 I C -0.047 176.285 176.117 0.358 0.000 1.051 71 I CA 0.225 61.669 61.300 0.239 0.000 1.375 71 I CB 0.526 38.614 38.000 0.146 0.000 1.407 71 I HN 0.354 nan 8.210 nan 0.000 0.516 72 N N 7.937 126.982 118.700 0.575 0.000 2.437 72 N HA 0.446 5.190 4.740 0.007 0.000 0.259 72 N C -1.113 174.502 175.510 0.175 0.000 0.983 72 N CA -0.573 52.646 53.050 0.282 0.000 0.937 72 N CB 2.257 40.852 38.487 0.180 0.000 1.122 72 N HN 0.411 nan 8.380 nan 0.000 0.499 73 L N 3.182 124.485 121.223 0.134 0.000 2.356 73 L HA 0.501 4.846 4.340 0.007 0.000 0.277 73 L C -1.039 175.825 176.870 -0.010 0.000 0.996 73 L CA -0.723 54.170 54.840 0.089 0.000 0.822 73 L CB 1.475 43.598 42.059 0.107 0.000 1.256 73 L HN 0.142 nan 8.230 nan 0.000 0.413 74 V N 5.756 125.598 119.914 -0.121 0.000 2.539 74 V HA 0.398 4.522 4.120 0.007 0.000 0.292 74 V C 0.058 176.119 176.094 -0.054 0.000 1.045 74 V CA -0.529 61.694 62.300 -0.129 0.000 0.945 74 V CB 1.703 33.317 31.823 -0.348 0.000 0.993 74 V HN 0.598 nan 8.190 nan 0.000 0.464 75 L N 3.788 125.003 121.223 -0.014 0.000 2.282 75 L HA 0.727 5.071 4.340 0.007 0.000 0.288 75 L C -0.017 176.860 176.870 0.011 0.000 1.033 75 L CA 0.102 54.941 54.840 -0.001 0.000 0.807 75 L CB 1.624 43.685 42.059 0.003 0.000 1.209 75 L HN 0.697 nan 8.230 nan 0.000 0.423 76 S N 2.002 117.707 115.700 0.008 0.000 2.584 76 S HA 0.354 4.829 4.470 0.007 0.000 0.280 76 S C 0.286 174.894 174.600 0.012 0.000 1.162 76 S CA -0.708 57.505 58.200 0.021 0.000 0.951 76 S CB 1.376 64.595 63.200 0.032 0.000 1.108 76 S HN 0.720 nan 8.310 nan 0.000 0.464 77 R N 2.203 122.711 120.500 0.013 0.000 2.200 77 R HA 0.095 4.439 4.340 0.007 0.000 0.208 77 R C 1.354 177.660 176.300 0.009 0.000 1.033 77 R CA 0.939 57.044 56.100 0.009 0.000 1.000 77 R CB 0.117 30.422 30.300 0.008 0.000 0.906 77 R HN 0.680 nan 8.270 nan 0.000 0.462 78 E N 0.574 120.782 120.200 0.013 0.000 2.122 78 E HA 0.013 4.367 4.350 0.007 0.000 0.190 78 E C 0.353 176.960 176.600 0.011 0.000 0.977 78 E CA 0.283 56.689 56.400 0.011 0.000 0.820 78 E CB 0.163 29.869 29.700 0.010 0.000 0.770 78 E HN 0.172 nan 8.360 nan 0.000 0.462 79 L N 1.517 122.750 121.223 0.017 0.000 2.452 79 L HA 0.058 4.402 4.340 0.007 0.000 0.267 79 L C 1.292 178.163 176.870 0.003 0.000 1.188 79 L CA -0.138 54.712 54.840 0.016 0.000 0.821 79 L CB 0.462 42.536 42.059 0.026 0.000 1.102 79 L HN -0.095 nan 8.230 nan 0.000 0.470 80 K N 1.161 121.561 120.400 -0.001 0.000 2.360 80 K HA 0.155 4.479 4.320 0.007 0.000 0.196 80 K C -0.148 176.443 176.600 -0.015 0.000 1.049 80 K CA 0.297 56.580 56.287 -0.006 0.000 1.049 80 K CB 0.562 33.060 32.500 -0.004 0.000 0.881 80 K HN 0.763 nan 8.250 nan 0.000 0.542 81 E N -0.350 119.836 120.200 -0.024 0.000 2.430 81 E HA 0.391 4.745 4.350 0.007 0.000 0.279 81 E C -3.027 173.526 176.600 -0.078 0.000 1.003 81 E CA -2.334 54.038 56.400 -0.045 0.000 0.801 81 E CB 1.433 31.109 29.700 -0.040 0.000 1.313 81 E HN -0.318 nan 8.360 nan 0.000 0.459 82 P HA 0.125 nan 4.420 nan 0.000 0.264 82 P C -2.377 174.795 177.300 -0.213 0.000 1.193 82 P CA -0.536 62.434 63.100 -0.216 0.000 0.763 82 P CB -0.281 31.267 31.700 -0.252 0.000 0.810 83 P HA -0.071 nan 4.420 nan 0.000 0.269 83 P C -0.197 177.036 177.300 -0.111 0.000 1.205 83 P CA 0.023 63.022 63.100 -0.168 0.000 0.780 83 P CB 0.214 31.648 31.700 -0.443 0.000 0.858 84 Q N 1.186 121.035 119.800 0.082 0.000 2.320 84 Q HA 0.107 4.451 4.340 0.007 0.000 0.311 84 Q C 1.109 177.209 176.000 0.167 0.000 1.083 84 Q CA 1.213 57.075 55.803 0.099 0.000 1.001 84 Q CB -0.875 27.944 28.738 0.135 0.000 1.074 84 Q HN 0.819 nan 8.270 nan 0.000 0.379 85 G N 2.198 111.035 108.800 0.062 0.000 2.253 85 G HA2 -0.319 3.645 3.960 0.007 0.000 0.251 85 G HA3 -0.319 3.645 3.960 0.007 0.000 0.251 85 G C 0.176 175.035 174.900 -0.070 0.000 0.998 85 G CA 0.047 45.200 45.100 0.087 0.000 0.621 85 G HN 1.038 nan 8.290 nan 0.000 0.524 86 A N -0.231 122.361 122.820 -0.379 0.000 2.304 86 A HA 0.699 5.023 4.320 0.007 0.000 0.271 86 A C 1.091 178.321 177.584 -0.590 0.000 1.091 86 A CA 0.576 52.125 52.037 -0.813 0.000 0.812 86 A CB 0.293 18.498 19.000 -1.324 0.000 1.056 86 A HN 0.377 nan 8.150 nan 0.000 0.489 87 H N -0.022 118.904 119.070 -0.239 0.000 2.439 87 H HA 0.272 4.831 4.556 0.006 0.000 0.299 87 H C -0.525 174.411 175.328 -0.653 0.000 1.033 87 H CA 0.886 56.732 56.048 -0.337 0.000 1.348 87 H CB 0.125 29.822 29.762 -0.108 0.000 1.449 87 H HN 0.566 nan 8.280 nan 0.000 0.544 88 F N -0.156 119.772 119.950 -0.036 0.000 2.613 88 F HA 0.426 4.957 4.527 0.006 0.000 0.314 88 F C -0.824 174.906 175.800 -0.117 0.000 1.075 88 F CA -1.178 56.791 58.000 -0.051 0.000 0.945 88 F CB 2.487 41.479 39.000 -0.013 0.000 1.310 88 F HN -0.200 nan 8.300 nan 0.000 0.467 89 L N 1.346 122.636 121.223 0.113 0.000 2.438 89 L HA 0.772 5.116 4.340 0.007 0.000 0.270 89 L C -1.208 175.691 176.870 0.048 0.000 0.972 89 L CA 0.062 54.913 54.840 0.017 0.000 0.831 89 L CB 1.864 43.899 42.059 -0.041 0.000 1.273 89 L HN 0.500 nan 8.230 nan 0.000 0.405 90 S N 3.603 119.316 115.700 0.022 0.000 2.568 90 S HA 0.621 5.095 4.470 0.007 0.000 0.293 90 S C 0.477 175.078 174.600 0.001 0.000 1.089 90 S CA -0.876 57.332 58.200 0.013 0.000 0.945 90 S CB 2.079 65.281 63.200 0.003 0.000 1.077 90 S HN 0.601 nan 8.310 nan 0.000 0.485 91 R N 1.256 121.756 120.500 -0.000 0.000 2.093 91 R HA 0.145 4.489 4.340 0.007 0.000 0.224 91 R C 1.029 177.326 176.300 -0.005 0.000 1.101 91 R CA 0.619 56.718 56.100 -0.001 0.000 0.979 91 R CB -0.818 29.481 30.300 -0.001 0.000 0.877 91 R HN 0.754 nan 8.270 nan 0.000 0.441 92 S N -1.416 114.277 115.700 -0.012 0.000 2.627 92 S HA 0.284 4.758 4.470 0.007 0.000 0.283 92 S C 0.674 175.255 174.600 -0.032 0.000 1.127 92 S CA -0.879 57.308 58.200 -0.021 0.000 0.863 92 S CB 1.591 64.776 63.200 -0.025 0.000 1.121 92 S HN -0.015 nan 8.310 nan 0.000 0.479 93 L N 1.193 122.390 121.223 -0.044 0.000 2.012 93 L HA -0.039 4.305 4.340 0.007 0.000 0.210 93 L C 1.834 178.648 176.870 -0.093 0.000 1.073 93 L CA 2.248 57.049 54.840 -0.065 0.000 0.748 93 L CB -0.887 41.124 42.059 -0.080 0.000 0.891 93 L HN 0.839 nan 8.230 nan 0.000 0.431 94 D N -0.313 120.023 120.400 -0.106 0.000 2.117 94 D HA -0.187 4.458 4.640 0.007 0.000 0.197 94 D C 1.741 178.003 176.300 -0.063 0.000 0.987 94 D CA 1.515 55.450 54.000 -0.107 0.000 0.829 94 D CB -0.200 40.547 40.800 -0.089 0.000 0.961 94 D HN 0.449 nan 8.370 nan 0.000 0.460 95 D N 0.847 121.220 120.400 -0.046 0.000 2.104 95 D HA -0.123 4.521 4.640 0.007 0.000 0.194 95 D C 2.079 178.355 176.300 -0.040 0.000 0.994 95 D CA 1.337 55.317 54.000 -0.033 0.000 0.830 95 D CB -0.464 40.324 40.800 -0.021 0.000 0.959 95 D HN 0.128 nan 8.370 nan 0.000 0.452 96 A N 0.941 123.735 122.820 -0.042 0.000 1.873 96 A HA -0.200 4.124 4.320 0.007 0.000 0.218 96 A C 2.434 179.979 177.584 -0.065 0.000 1.193 96 A CA 1.469 53.476 52.037 -0.051 0.000 0.629 96 A CB -1.014 17.964 19.000 -0.036 0.000 0.826 96 A HN 0.242 nan 8.150 nan 0.000 0.447 97 L N -0.998 120.192 121.223 -0.055 0.000 2.046 97 L HA -0.209 4.135 4.340 0.007 0.000 0.208 97 L C 2.662 179.506 176.870 -0.043 0.000 1.077 97 L CA 1.783 56.597 54.840 -0.043 0.000 0.747 97 L CB -0.565 41.480 42.059 -0.024 0.000 0.896 97 L HN 0.367 nan 8.230 nan 0.000 0.432 98 K N 0.342 120.719 120.400 -0.039 0.000 2.044 98 K HA -0.224 4.100 4.320 0.007 0.000 0.210 98 K C 2.184 178.753 176.600 -0.052 0.000 1.049 98 K CA 1.487 57.754 56.287 -0.034 0.000 0.927 98 K CB -0.378 32.107 32.500 -0.025 0.000 0.713 98 K HN 0.245 nan 8.250 nan 0.000 0.443 99 L N 0.984 122.165 121.223 -0.070 0.000 2.089 99 L HA -0.268 4.076 4.340 0.007 0.000 0.213 99 L C 2.207 178.993 176.870 -0.140 0.000 1.079 99 L CA 1.523 56.301 54.840 -0.104 0.000 0.758 99 L CB -0.456 41.519 42.059 -0.140 0.000 0.891 99 L HN 0.282 nan 8.230 nan 0.000 0.433 100 T N -0.636 113.837 114.554 -0.135 0.000 2.778 100 T HA -0.180 4.175 4.350 0.007 0.000 0.269 100 T C 1.618 176.266 174.700 -0.087 0.000 1.050 100 T CA 1.447 63.471 62.100 -0.127 0.000 1.137 100 T CB -0.079 68.732 68.868 -0.095 0.000 0.860 100 T HN 0.402 nan 8.240 nan 0.000 0.468 101 E N 0.709 120.872 120.200 -0.062 0.000 2.170 101 E HA 0.055 4.409 4.350 0.007 0.000 0.191 101 E C 1.064 177.641 176.600 -0.038 0.000 0.981 101 E CA 0.278 56.653 56.400 -0.041 0.000 0.830 101 E CB -0.134 29.551 29.700 -0.026 0.000 0.775 101 E HN 0.530 nan 8.360 nan 0.000 0.470 102 Q N 0.900 120.673 119.800 -0.045 0.000 2.469 102 Q HA -0.045 4.299 4.340 0.007 0.000 0.279 102 Q C -1.566 174.416 176.000 -0.030 0.000 1.097 102 Q CA -0.715 55.068 55.803 -0.033 0.000 0.951 102 Q CB -0.547 28.172 28.738 -0.032 0.000 1.297 102 Q HN -0.049 nan 8.270 nan 0.000 0.465 103 P HA -0.198 nan 4.420 nan 0.000 0.215 103 P C 0.710 178.007 177.300 -0.005 0.000 1.153 103 P CA 1.687 64.782 63.100 -0.008 0.000 0.853 103 P CB 0.103 31.803 31.700 0.000 0.000 0.788 104 E N -0.881 119.322 120.200 0.005 0.000 2.396 104 E HA -0.116 4.238 4.350 0.007 0.000 0.200 104 E C 1.332 177.930 176.600 -0.003 0.000 1.023 104 E CA 0.902 57.319 56.400 0.028 0.000 0.857 104 E CB -0.603 29.147 29.700 0.083 0.000 0.775 104 E HN 0.303 nan 8.360 nan 0.000 0.525 105 L N -1.075 120.113 121.223 -0.059 0.000 3.500 105 L HA 0.312 4.656 4.340 0.007 0.000 0.320 105 L C 1.992 178.816 176.870 -0.075 0.000 1.205 105 L CA 0.312 55.090 54.840 -0.104 0.000 1.117 105 L CB 0.302 42.218 42.059 -0.238 0.000 1.542 105 L HN 0.136 nan 8.230 nan 0.000 0.622 106 A N 1.888 124.677 122.820 -0.053 0.000 1.927 106 A HA -0.232 4.092 4.320 0.007 0.000 0.220 106 A C 1.170 178.735 177.584 -0.032 0.000 1.185 106 A CA 2.592 54.605 52.037 -0.040 0.000 0.639 106 A CB -0.557 18.428 19.000 -0.026 0.000 0.820 106 A HN 0.687 nan 8.150 nan 0.000 0.451 107 N N -2.306 116.379 118.700 -0.026 0.000 2.451 107 N HA 0.277 5.021 4.740 0.007 0.000 0.271 107 N C 0.217 175.717 175.510 -0.017 0.000 1.410 107 N CA -0.057 52.981 53.050 -0.019 0.000 0.884 107 N CB 0.617 39.096 38.487 -0.013 0.000 1.332 107 N HN 0.408 nan 8.380 nan 0.000 0.498 108 K N -0.369 120.016 120.400 -0.024 0.000 2.276 108 K HA 0.216 4.540 4.320 0.007 0.000 0.198 108 K C -0.066 176.520 176.600 -0.022 0.000 1.052 108 K CA 0.291 56.566 56.287 -0.020 0.000 0.984 108 K CB 0.693 33.184 32.500 -0.016 0.000 0.836 108 K HN -0.003 nan 8.250 nan 0.000 0.490 109 V N 2.767 122.659 119.914 -0.035 0.000 2.488 109 V HA -0.013 4.111 4.120 0.007 0.000 0.277 109 V C 0.560 176.641 176.094 -0.022 0.000 1.046 109 V CA -0.120 62.161 62.300 -0.031 0.000 0.986 109 V CB 1.101 32.892 31.823 -0.053 0.000 0.989 109 V HN 0.167 nan 8.190 nan 0.000 0.475 110 D N 4.105 124.501 120.400 -0.007 0.000 2.237 110 D HA 0.147 4.791 4.640 0.007 0.000 0.267 110 D C 0.798 177.082 176.300 -0.026 0.000 1.226 110 D CA 0.563 54.559 54.000 -0.007 0.000 0.947 110 D CB 0.157 40.962 40.800 0.010 0.000 0.941 110 D HN 0.447 nan 8.370 nan 0.000 0.333 111 M N 0.745 120.337 119.600 -0.014 0.000 2.250 111 M HA 0.248 4.732 4.480 0.007 0.000 0.344 111 M C -0.187 176.045 176.300 -0.113 0.000 1.150 111 M CA -0.718 54.512 55.300 -0.116 0.000 1.147 111 M CB 2.099 34.619 32.600 -0.133 0.000 1.498 111 M HN 0.036 nan 8.290 nan 0.000 0.461 112 V N 2.466 122.240 119.914 -0.232 0.000 2.417 112 V HA 0.534 4.658 4.120 0.007 0.000 0.291 112 V C -2.132 173.807 176.094 -0.258 0.000 1.024 112 V CA -0.366 61.858 62.300 -0.127 0.000 0.861 112 V CB 1.119 32.909 31.823 -0.054 0.000 0.985 112 V HN 0.861 nan 8.190 nan 0.000 0.436 113 W N 5.762 127.056 121.300 -0.010 0.000 2.411 113 W HA 0.664 5.329 4.660 0.008 0.000 0.317 113 W C -0.284 176.275 176.519 0.067 0.000 1.030 113 W CA -0.626 56.723 57.345 0.007 0.000 1.239 113 W CB 1.670 31.082 29.460 -0.080 0.000 1.304 113 W HN 0.460 nan 8.180 nan 0.000 0.437 114 I N 4.493 125.249 120.570 0.311 0.000 2.396 114 I HA 0.061 4.235 4.170 0.007 0.000 0.289 114 I C 1.016 177.337 176.117 0.341 0.000 1.056 114 I CA -0.107 61.338 61.300 0.242 0.000 1.365 114 I CB 0.789 38.905 38.000 0.193 0.000 1.407 114 I HN 0.425 nan 8.210 nan 0.000 0.509 115 V N 3.014 123.068 119.914 0.233 0.000 3.159 115 V HA 0.804 4.928 4.120 0.007 0.000 0.333 115 V C 0.410 176.538 176.094 0.057 0.000 1.424 115 V CA 0.224 62.724 62.300 0.333 0.000 1.125 115 V CB -0.464 31.634 31.823 0.459 0.000 1.075 115 V HN 0.987 nan 8.190 nan 0.000 0.482 116 G N -1.102 107.456 108.800 -0.404 0.000 2.340 116 G HA2 0.446 4.410 3.960 0.007 0.000 0.527 116 G HA3 0.446 4.410 3.960 0.007 0.000 0.527 116 G C -0.140 174.577 174.900 -0.305 0.000 1.381 116 G CA -0.082 44.650 45.100 -0.614 0.000 1.001 116 G HN 0.971 nan 8.290 nan 0.000 0.626 117 G N -0.936 107.756 108.800 -0.180 0.000 2.945 117 G HA2 0.554 4.518 3.960 0.007 0.000 0.156 117 G HA3 0.554 4.518 3.960 0.007 0.000 0.156 117 G C 1.518 176.421 174.900 0.005 0.000 1.375 117 G CA 1.209 46.268 45.100 -0.068 0.000 1.039 117 G HN 1.336 nan 8.290 nan 0.000 0.586 118 S N 0.099 115.902 115.700 0.172 0.000 2.356 118 S HA -0.160 4.314 4.470 0.007 0.000 0.223 118 S C 2.761 177.450 174.600 0.149 0.000 1.032 118 S CA 2.086 60.437 58.200 0.251 0.000 1.005 118 S CB -0.413 62.900 63.200 0.188 0.000 0.867 118 S HN 0.707 nan 8.310 nan 0.000 0.449 119 S N 1.237 116.985 115.700 0.080 0.000 2.406 119 S HA -0.005 4.469 4.470 0.007 0.000 0.228 119 S C 1.866 176.486 174.600 0.033 0.000 1.020 119 S CA 0.857 59.087 58.200 0.050 0.000 0.965 119 S CB -0.610 62.612 63.200 0.038 0.000 0.798 119 S HN 0.292 nan 8.310 nan 0.000 0.488 120 V N 0.809 120.722 119.914 -0.002 0.000 2.307 120 V HA -0.147 3.977 4.120 0.007 0.000 0.245 120 V C 2.262 178.379 176.094 0.038 0.000 1.045 120 V CA 1.772 64.055 62.300 -0.027 0.000 1.024 120 V CB -1.366 30.389 31.823 -0.113 0.000 0.651 120 V HN 0.496 nan 8.190 nan 0.000 0.449 121 Y N 0.781 121.126 120.300 0.076 0.000 2.081 121 Y HA -0.328 4.226 4.550 0.007 0.000 0.280 121 Y C 2.749 178.623 175.900 -0.043 0.000 1.163 121 Y CA 2.155 60.288 58.100 0.055 0.000 1.135 121 Y CB -0.240 38.256 38.460 0.059 0.000 0.970 121 Y HN 0.160 nan 8.280 nan 0.000 0.498 122 K N 0.709 121.161 120.400 0.086 0.000 2.057 122 K HA -0.259 4.066 4.320 0.007 0.000 0.207 122 K C 2.046 178.677 176.600 0.052 0.000 1.049 122 K CA 1.823 58.112 56.287 0.004 0.000 0.931 122 K CB -0.209 32.287 32.500 -0.007 0.000 0.714 122 K HN 0.344 nan 8.250 nan 0.000 0.440 123 E N -0.212 120.024 120.200 0.061 0.000 2.072 123 E HA -0.175 4.179 4.350 0.007 0.000 0.191 123 E C 1.824 178.487 176.600 0.105 0.000 0.985 123 E CA 0.986 57.423 56.400 0.061 0.000 0.801 123 E CB -0.100 29.614 29.700 0.024 0.000 0.750 123 E HN 0.463 nan 8.360 nan 0.000 0.452 124 A N 0.651 123.548 122.820 0.129 0.000 1.933 124 A HA -0.167 4.157 4.320 0.007 0.000 0.218 124 A C 2.120 179.858 177.584 0.258 0.000 1.175 124 A CA 1.463 53.619 52.037 0.198 0.000 0.628 124 A CB -0.410 18.711 19.000 0.202 0.000 0.814 124 A HN 0.256 nan 8.150 nan 0.000 0.444 125 M N -0.427 119.304 119.600 0.219 0.000 2.254 125 M HA -0.046 4.438 4.480 0.007 0.000 0.265 125 M C 1.025 177.490 176.300 0.275 0.000 1.066 125 M CA 0.844 56.305 55.300 0.269 0.000 1.123 125 M CB -0.195 32.465 32.600 0.100 0.000 1.388 125 M HN 0.307 nan 8.290 nan 0.000 0.425 126 N N -0.465 118.347 118.700 0.186 0.000 2.336 126 N HA -0.028 4.716 4.740 0.007 0.000 0.189 126 N C -0.041 175.568 175.510 0.165 0.000 1.113 126 N CA 0.289 53.428 53.050 0.147 0.000 0.858 126 N CB -0.111 38.434 38.487 0.098 0.000 0.970 126 N HN 0.460 nan 8.380 nan 0.000 0.471 127 H N 2.633 121.750 119.070 0.078 0.000 2.723 127 H HA 0.158 4.718 4.556 0.007 0.000 0.294 127 H C -2.199 173.157 175.328 0.046 0.000 1.079 127 H CA -1.617 54.464 56.048 0.055 0.000 1.411 127 H CB 1.060 30.856 29.762 0.058 0.000 1.439 127 H HN -0.031 nan 8.280 nan 0.000 0.474 128 P HA 0.161 nan 4.420 nan 0.000 0.268 128 P C 0.341 177.452 177.300 -0.315 0.000 1.208 128 P CA 0.527 63.532 63.100 -0.158 0.000 0.777 128 P CB 1.065 32.719 31.700 -0.077 0.000 0.875 129 G N 0.094 108.785 108.800 -0.181 0.000 2.316 129 G HA2 -0.026 3.938 3.960 0.007 0.000 0.349 129 G HA3 -0.026 3.938 3.960 0.007 0.000 0.349 129 G C -1.564 173.321 174.900 -0.025 0.000 1.274 129 G CA -0.704 44.317 45.100 -0.133 0.000 1.018 129 G HN 0.833 nan 8.290 nan 0.000 0.486 130 H N -0.197 118.816 119.070 -0.096 0.000 2.668 130 H HA 0.807 5.367 4.556 0.007 0.000 0.303 130 H C -0.477 174.839 175.328 -0.020 0.000 1.074 130 H CA -0.186 55.830 56.048 -0.053 0.000 1.406 130 H CB 0.981 30.721 29.762 -0.036 0.000 1.442 130 H HN 1.000 nan 8.280 nan 0.000 0.482 131 L N 4.457 125.786 121.223 0.177 0.000 2.505 131 L HA 0.466 4.810 4.340 0.007 0.000 0.259 131 L C -1.581 175.404 176.870 0.191 0.000 0.952 131 L CA -0.555 54.343 54.840 0.096 0.000 0.840 131 L CB 1.756 43.922 42.059 0.178 0.000 1.358 131 L HN 0.621 nan 8.230 nan 0.000 0.409 132 K N 3.764 124.232 120.400 0.113 0.000 2.267 132 K HA 0.738 5.062 4.320 0.007 0.000 0.246 132 K C -1.733 174.973 176.600 0.176 0.000 0.954 132 K CA -0.896 55.462 56.287 0.119 0.000 0.824 132 K CB 2.036 34.526 32.500 -0.015 0.000 1.167 132 K HN 0.295 nan 8.250 nan 0.000 0.431 133 L N 2.846 124.136 121.223 0.111 0.000 2.343 133 L HA 0.416 4.760 4.340 0.007 0.000 0.278 133 L C -1.111 175.814 176.870 0.091 0.000 0.996 133 L CA -0.383 54.556 54.840 0.165 0.000 0.831 133 L CB 0.639 42.704 42.059 0.010 0.000 1.232 133 L HN 0.482 nan 8.230 nan 0.000 0.413 134 F N 3.556 123.648 119.950 0.236 0.000 2.350 134 F HA 0.464 4.994 4.527 0.006 0.000 0.365 134 F C 0.349 176.282 175.800 0.222 0.000 1.122 134 F CA -0.721 57.441 58.000 0.270 0.000 1.139 134 F CB 1.104 40.321 39.000 0.361 0.000 1.220 134 F HN 0.030 nan 8.300 nan 0.000 0.499 135 V N 2.987 123.074 119.914 0.289 0.000 2.326 135 V HA 0.269 4.393 4.120 0.007 0.000 0.281 135 V C -0.032 176.171 176.094 0.181 0.000 1.015 135 V CA -0.777 61.596 62.300 0.122 0.000 0.823 135 V CB 1.420 33.274 31.823 0.053 0.000 1.009 135 V HN 0.677 nan 8.190 nan 0.000 0.436 136 T N 6.020 120.677 114.554 0.171 0.000 2.737 136 T HA 0.279 4.633 4.350 0.007 0.000 0.296 136 T C 0.355 175.022 174.700 -0.055 0.000 0.922 136 T CA -0.419 61.747 62.100 0.110 0.000 1.079 136 T CB 0.085 69.034 68.868 0.134 0.000 0.892 136 T HN 0.389 nan 8.240 nan 0.000 0.514 137 R N 3.661 124.127 120.500 -0.056 0.000 2.220 137 R HA 0.264 4.608 4.340 0.007 0.000 0.340 137 R C -0.146 176.085 176.300 -0.115 0.000 1.076 137 R CA -0.524 55.531 56.100 -0.076 0.000 0.920 137 R CB 0.366 30.649 30.300 -0.028 0.000 1.062 137 R HN 0.530 nan 8.270 nan 0.000 0.469 138 I N 4.849 125.296 120.570 -0.206 0.000 2.337 138 I HA 0.123 4.297 4.170 0.007 0.000 0.291 138 I C 1.198 177.274 176.117 -0.069 0.000 1.046 138 I CA -0.083 61.071 61.300 -0.243 0.000 1.324 138 I CB 0.807 38.451 38.000 -0.593 0.000 1.409 138 I HN 0.450 nan 8.210 nan 0.000 0.494 139 M N 6.582 126.169 119.600 -0.022 0.000 3.029 139 M HA 0.220 4.704 4.480 0.007 0.000 0.267 139 M C -0.072 176.222 176.300 -0.010 0.000 1.270 139 M CA 0.084 55.376 55.300 -0.014 0.000 1.101 139 M CB -0.127 32.454 32.600 -0.033 0.000 1.266 139 M HN 0.548 nan 8.290 nan 0.000 0.503 140 Q N -0.718 119.085 119.800 0.006 0.000 2.544 140 Q HA 0.400 4.744 4.340 0.007 0.000 0.291 140 Q C -1.324 174.635 176.000 -0.068 0.000 1.068 140 Q CA -1.165 54.576 55.803 -0.103 0.000 0.785 140 Q CB 2.064 30.618 28.738 -0.308 0.000 1.481 140 Q HN 0.071 nan 8.270 nan 0.000 0.430 141 D N 0.778 121.085 120.400 -0.156 0.000 2.264 141 D HA 0.435 5.079 4.640 0.007 0.000 0.250 141 D C -1.175 175.003 176.300 -0.204 0.000 1.113 141 D CA 0.383 54.352 54.000 -0.051 0.000 0.871 141 D CB 0.484 41.267 40.800 -0.028 0.000 1.167 141 D HN 0.183 nan 8.370 nan 0.000 0.447 142 F N 0.394 120.434 119.950 0.149 0.000 2.551 142 F HA 0.172 4.702 4.527 0.006 0.000 0.316 142 F C 0.765 176.620 175.800 0.092 0.000 1.089 142 F CA -1.064 57.018 58.000 0.136 0.000 0.915 142 F CB 1.567 40.696 39.000 0.216 0.000 1.186 142 F HN 0.135 nan 8.300 nan 0.000 0.456 143 E N 2.154 122.503 120.200 0.249 0.000 2.417 143 E HA 0.331 4.685 4.350 0.007 0.000 0.261 143 E C -1.041 175.603 176.600 0.074 0.000 1.000 143 E CA 0.345 56.834 56.400 0.148 0.000 0.919 143 E CB 0.612 30.377 29.700 0.107 0.000 0.955 143 E HN 0.652 nan 8.360 nan 0.000 0.455 144 S N 2.939 118.652 115.700 0.022 0.000 2.588 144 S HA 0.189 4.664 4.470 0.007 0.000 0.275 144 S C -0.638 173.859 174.600 -0.171 0.000 1.130 144 S CA -0.715 57.369 58.200 -0.193 0.000 0.855 144 S CB 1.475 64.379 63.200 -0.493 0.000 1.116 144 S HN 0.736 nan 8.310 nan 0.000 0.472 145 D N -0.614 119.647 120.400 -0.233 0.000 2.520 145 D HA 0.114 4.758 4.640 0.007 0.000 0.223 145 D C 0.301 176.570 176.300 -0.052 0.000 1.186 145 D CA 0.093 54.072 54.000 -0.035 0.000 0.821 145 D CB 0.152 40.960 40.800 0.014 0.000 1.072 145 D HN 0.535 nan 8.370 nan 0.000 0.518 146 T N -2.006 112.350 114.554 -0.330 0.000 2.893 146 T HA 0.695 5.049 4.350 0.007 0.000 0.293 146 T C -1.091 173.360 174.700 -0.415 0.000 1.027 146 T CA -0.756 61.254 62.100 -0.151 0.000 0.988 146 T CB 1.453 70.305 68.868 -0.026 0.000 1.043 146 T HN -0.082 nan 8.240 nan 0.000 0.461 147 F N 1.587 121.614 119.950 0.128 0.000 2.551 147 F HA 0.619 5.151 4.527 0.007 0.000 0.316 147 F C -0.218 175.706 175.800 0.208 0.000 1.089 147 F CA -1.489 56.605 58.000 0.157 0.000 0.915 147 F CB 1.731 40.797 39.000 0.110 0.000 1.186 147 F HN 0.680 nan 8.300 nan 0.000 0.456 148 F N 4.594 124.672 119.950 0.214 0.000 2.471 148 F HA 0.406 4.938 4.527 0.008 0.000 0.353 148 F C -2.044 173.818 175.800 0.103 0.000 1.113 148 F CA -2.313 55.748 58.000 0.101 0.000 1.262 148 F CB 0.360 39.350 39.000 -0.017 0.000 1.146 148 F HN 0.233 nan 8.300 nan 0.000 0.578 149 P HA 0.006 nan 4.420 nan 0.000 0.272 149 P C -1.063 176.044 177.300 -0.321 0.000 1.230 149 P CA -0.352 62.508 63.100 -0.399 0.000 0.788 149 P CB 0.354 31.790 31.700 -0.439 0.000 0.949 150 E N 1.429 121.552 120.200 -0.128 0.000 2.652 150 E HA -0.042 4.312 4.350 0.007 0.000 0.255 150 E C -0.498 176.052 176.600 -0.084 0.000 0.952 150 E CA 0.115 56.481 56.400 -0.057 0.000 0.947 150 E CB -0.036 29.650 29.700 -0.024 0.000 0.912 150 E HN 0.289 nan 8.360 nan 0.000 0.489 151 I N 4.537 125.075 120.570 -0.053 0.000 2.312 151 I HA 0.013 4.187 4.170 0.007 0.000 0.291 151 I C 0.218 176.342 176.117 0.012 0.000 1.031 151 I CA -0.425 60.810 61.300 -0.108 0.000 1.293 151 I CB 0.810 38.647 38.000 -0.272 0.000 1.403 151 I HN 0.477 nan 8.210 nan 0.000 0.484 152 D N 7.426 127.898 120.400 0.121 0.000 2.359 152 D HA 0.089 4.733 4.640 0.007 0.000 0.250 152 D C 0.863 177.287 176.300 0.207 0.000 1.264 152 D CA 0.114 54.206 54.000 0.154 0.000 0.911 152 D CB 0.785 41.677 40.800 0.155 0.000 1.056 152 D HN 0.444 nan 8.370 nan 0.000 0.499 153 L N 2.974 124.285 121.223 0.146 0.000 2.478 153 L HA -0.011 4.333 4.340 0.007 0.000 0.223 153 L C 2.074 179.017 176.870 0.122 0.000 1.140 153 L CA 0.341 55.282 54.840 0.168 0.000 0.842 153 L CB -0.095 42.052 42.059 0.147 0.000 0.953 153 L HN 0.359 nan 8.230 nan 0.000 0.452 154 E N 0.781 121.031 120.200 0.083 0.000 2.150 154 E HA -0.183 4.171 4.350 0.007 0.000 0.193 154 E C 1.804 178.415 176.600 0.019 0.000 0.985 154 E CA 1.128 57.555 56.400 0.045 0.000 0.814 154 E CB 0.135 29.852 29.700 0.029 0.000 0.752 154 E HN 0.533 nan 8.360 nan 0.000 0.466 155 K N -0.465 119.940 120.400 0.008 0.000 2.190 155 K HA 0.058 4.383 4.320 0.007 0.000 0.202 155 K C 0.223 176.717 176.600 -0.178 0.000 1.045 155 K CA 0.159 56.373 56.287 -0.121 0.000 0.976 155 K CB 0.283 32.650 32.500 -0.221 0.000 0.849 155 K HN -0.013 nan 8.250 nan 0.000 0.468 156 Y N 2.423 122.770 120.300 0.078 0.000 2.425 156 Y HA 0.113 4.667 4.550 0.007 0.000 0.347 156 Y C 0.006 176.028 175.900 0.203 0.000 0.976 156 Y CA -0.432 57.749 58.100 0.136 0.000 1.190 156 Y CB 0.727 39.256 38.460 0.114 0.000 1.136 156 Y HN -0.134 nan 8.280 nan 0.000 0.517 157 K N 4.382 124.942 120.400 0.268 0.000 2.258 157 K HA 0.305 4.629 4.320 0.007 0.000 0.284 157 K C -0.869 175.811 176.600 0.133 0.000 1.051 157 K CA -0.871 55.526 56.287 0.183 0.000 0.923 157 K CB 0.582 33.130 32.500 0.079 0.000 1.046 157 K HN 0.595 nan 8.250 nan 0.000 0.474 158 L N 6.611 127.839 121.223 0.008 0.000 2.500 158 L HA 0.162 4.506 4.340 0.007 0.000 0.272 158 L C -0.893 175.859 176.870 -0.198 0.000 1.149 158 L CA 0.325 54.931 54.840 -0.391 0.000 0.897 158 L CB 0.054 41.892 42.059 -0.369 0.000 1.178 158 L HN 0.614 nan 8.230 nan 0.000 0.473 159 L N 7.858 128.959 121.223 -0.202 0.000 2.380 159 L HA 0.263 4.607 4.340 0.007 0.000 0.273 159 L C -1.006 175.831 176.870 -0.055 0.000 1.138 159 L CA -1.433 53.365 54.840 -0.070 0.000 0.832 159 L CB 0.139 42.198 42.059 0.000 0.000 1.124 159 L HN 0.562 nan 8.230 nan 0.000 0.454 160 P HA -0.054 nan 4.420 nan 0.000 0.233 160 P C -0.373 176.937 177.300 0.018 0.000 1.167 160 P CA 0.797 63.893 63.100 -0.007 0.000 0.770 160 P CB 0.258 31.958 31.700 0.001 0.000 0.837 161 E N -3.074 117.157 120.200 0.052 0.000 2.427 161 E HA 0.449 4.803 4.350 0.007 0.000 0.279 161 E C -1.764 174.946 176.600 0.182 0.000 1.120 161 E CA -1.027 55.427 56.400 0.090 0.000 0.869 161 E CB 0.706 30.441 29.700 0.058 0.000 1.393 161 E HN -0.157 nan 8.360 nan 0.000 0.443 162 Y N 0.176 120.504 120.300 0.046 0.000 2.436 162 Y HA 0.362 4.916 4.550 0.006 0.000 0.327 162 Y C -2.790 173.171 175.900 0.100 0.000 1.138 162 Y CA -1.816 56.329 58.100 0.075 0.000 1.042 162 Y CB 2.223 40.736 38.460 0.089 0.000 1.302 162 Y HN 0.437 nan 8.280 nan 0.000 0.439 163 P HA 0.223 nan 4.420 nan 0.000 0.262 163 P C 0.516 177.838 177.300 0.037 0.000 1.182 163 P CA 2.046 65.060 63.100 -0.144 0.000 0.761 163 P CB 0.520 32.075 31.700 -0.240 0.000 0.795 164 G N 1.284 110.132 108.800 0.079 0.000 2.175 164 G HA2 -0.177 3.787 3.960 0.007 0.000 0.244 164 G HA3 -0.177 3.787 3.960 0.007 0.000 0.244 164 G C -0.125 174.883 174.900 0.181 0.000 0.982 164 G CA -0.147 45.018 45.100 0.108 0.000 0.641 164 G HN 0.549 nan 8.290 nan 0.000 0.527 165 V N 1.945 122.000 119.914 0.236 0.000 2.444 165 V HA 0.581 4.705 4.120 0.007 0.000 0.294 165 V C 0.326 176.539 176.094 0.198 0.000 1.022 165 V CA -1.165 61.294 62.300 0.265 0.000 0.850 165 V CB 1.611 33.675 31.823 0.402 0.000 0.992 165 V HN 0.217 nan 8.190 nan 0.000 0.426 166 L N 3.716 125.051 121.223 0.187 0.000 2.455 166 L HA 0.218 4.562 4.340 0.007 0.000 0.272 166 L C 1.443 178.441 176.870 0.213 0.000 1.174 166 L CA 0.798 55.764 54.840 0.209 0.000 0.869 166 L CB 0.927 43.135 42.059 0.247 0.000 1.130 166 L HN 0.729 nan 8.230 nan 0.000 0.474 167 S N 0.414 116.181 115.700 0.112 0.000 2.524 167 S HA 0.021 4.495 4.470 0.007 0.000 0.216 167 S C 0.333 174.937 174.600 0.007 0.000 0.987 167 S CA -0.192 58.047 58.200 0.066 0.000 0.909 167 S CB -0.149 63.077 63.200 0.044 0.000 0.781 167 S HN 0.839 nan 8.310 nan 0.000 0.521 168 D N 0.429 120.821 120.400 -0.014 0.000 2.487 168 D HA 0.333 4.977 4.640 0.007 0.000 0.262 168 D C -0.176 176.033 176.300 -0.151 0.000 1.130 168 D CA -0.709 53.252 54.000 -0.065 0.000 1.038 168 D CB 0.599 41.370 40.800 -0.048 0.000 1.142 168 D HN -0.149 nan 8.370 nan 0.000 0.575 169 V N 0.955 120.765 119.914 -0.173 0.000 2.614 169 V HA 0.143 4.267 4.120 0.007 0.000 0.291 169 V C 0.376 176.256 176.094 -0.357 0.000 1.049 169 V CA -0.379 61.759 62.300 -0.271 0.000 1.038 169 V CB 0.839 32.541 31.823 -0.201 0.000 0.980 169 V HN 0.414 nan 8.190 nan 0.000 0.481 170 Q N 3.238 122.660 119.800 -0.630 0.000 2.248 170 Q HA 0.642 4.987 4.340 0.007 0.000 0.263 170 Q C -0.545 175.012 176.000 -0.739 0.000 1.007 170 Q CA -0.524 54.806 55.803 -0.789 0.000 0.877 170 Q CB 2.648 30.510 28.738 -1.461 0.000 1.315 170 Q HN 0.848 nan 8.270 nan 0.000 0.454 171 E N 0.797 120.736 120.200 -0.435 0.000 2.304 171 E HA 0.371 4.725 4.350 0.007 0.000 0.277 171 E C -1.456 175.150 176.600 0.009 0.000 0.898 171 E CA -0.108 56.181 56.400 -0.186 0.000 0.764 171 E CB 1.535 31.169 29.700 -0.110 0.000 1.216 171 E HN 0.497 nan 8.360 nan 0.000 0.419 172 E N 3.037 123.338 120.200 0.168 0.000 2.292 172 E HA 0.269 4.623 4.350 0.007 0.000 0.272 172 E C -0.955 175.727 176.600 0.135 0.000 0.881 172 E CA -0.850 55.653 56.400 0.172 0.000 0.754 172 E CB 1.819 31.669 29.700 0.250 0.000 1.201 172 E HN 0.485 nan 8.360 nan 0.000 0.425 173 K N 0.923 121.382 120.400 0.098 0.000 3.016 173 K HA -0.285 4.039 4.320 0.007 0.000 0.262 173 K C 0.574 177.230 176.600 0.093 0.000 1.043 173 K CA 0.688 57.029 56.287 0.089 0.000 0.761 173 K CB -1.568 30.989 32.500 0.094 0.000 1.230 173 K HN 1.102 nan 8.250 nan 0.000 0.485 174 G N -0.045 108.801 108.800 0.076 0.000 2.148 174 G HA2 -0.298 3.666 3.960 0.007 0.000 0.254 174 G HA3 -0.298 3.666 3.960 0.007 0.000 0.254 174 G C 0.094 175.041 174.900 0.078 0.000 0.981 174 G CA 0.441 45.578 45.100 0.061 0.000 0.670 174 G HN 0.398 nan 8.290 nan 0.000 0.528 175 I N 0.768 121.407 120.570 0.114 0.000 2.355 175 I HA 0.351 4.526 4.170 0.007 0.000 0.288 175 I C 0.418 176.611 176.117 0.126 0.000 0.999 175 I CA -0.726 60.661 61.300 0.146 0.000 1.163 175 I CB 1.499 39.631 38.000 0.220 0.000 1.316 175 I HN -0.065 nan 8.210 nan 0.000 0.454 176 K N 6.554 126.983 120.400 0.048 0.000 2.249 176 K HA 0.498 4.822 4.320 0.007 0.000 0.280 176 K C -1.148 175.446 176.600 -0.010 0.000 1.033 176 K CA -0.334 55.922 56.287 -0.051 0.000 0.946 176 K CB 1.017 33.466 32.500 -0.085 0.000 1.005 176 K HN 0.528 nan 8.250 nan 0.000 0.469 177 Y N -0.858 119.302 120.300 -0.234 0.000 2.638 177 Y HA 0.535 5.088 4.550 0.007 0.000 0.335 177 Y C -1.411 174.227 175.900 -0.437 0.000 1.155 177 Y CA -1.478 56.425 58.100 -0.328 0.000 1.046 177 Y CB 1.307 39.531 38.460 -0.394 0.000 1.303 177 Y HN 0.521 nan 8.280 nan 0.000 0.460 178 K N 0.895 121.096 120.400 -0.332 0.000 2.536 178 K HA 0.662 4.986 4.320 0.007 0.000 0.269 178 K C -2.196 174.186 176.600 -0.364 0.000 0.965 178 K CA -0.803 55.204 56.287 -0.467 0.000 0.860 178 K CB 2.394 34.749 32.500 -0.243 0.000 1.423 178 K HN 0.624 nan 8.250 nan 0.000 0.438 179 F N 1.044 120.950 119.950 -0.073 0.000 2.420 179 F HA 0.404 4.933 4.527 0.004 0.000 0.342 179 F C 0.068 175.856 175.800 -0.021 0.000 1.113 179 F CA -0.566 57.388 58.000 -0.077 0.000 1.059 179 F CB 1.903 40.769 39.000 -0.223 0.000 1.128 179 F HN 0.443 nan 8.300 nan 0.000 0.475 180 E N 1.620 121.939 120.200 0.198 0.000 2.369 180 E HA 0.722 5.076 4.350 0.007 0.000 0.270 180 E C -1.534 175.038 176.600 -0.046 0.000 0.909 180 E CA -1.116 55.299 56.400 0.024 0.000 0.775 180 E CB 3.280 32.973 29.700 -0.011 0.000 1.270 180 E HN 0.253 nan 8.360 nan 0.000 0.445 181 V N 1.973 121.715 119.914 -0.287 0.000 2.577 181 V HA 0.395 4.519 4.120 0.007 0.000 0.303 181 V C -1.464 174.346 176.094 -0.473 0.000 1.042 181 V CA -0.868 61.151 62.300 -0.469 0.000 0.872 181 V CB 0.856 32.245 31.823 -0.725 0.000 0.998 181 V HN 0.579 nan 8.190 nan 0.000 0.423 182 Y N 1.836 122.010 120.300 -0.210 0.000 2.468 182 Y HA 0.716 5.270 4.550 0.007 0.000 0.342 182 Y C 0.125 176.045 175.900 0.032 0.000 1.021 182 Y CA -0.757 57.331 58.100 -0.020 0.000 1.079 182 Y CB 2.155 40.639 38.460 0.040 0.000 1.226 182 Y HN 0.685 nan 8.280 nan 0.000 0.460 183 E N 3.085 123.456 120.200 0.284 0.000 2.290 183 E HA 0.338 4.692 4.350 0.007 0.000 0.274 183 E C -1.583 175.120 176.600 0.172 0.000 0.889 183 E CA -0.965 55.571 56.400 0.226 0.000 0.760 183 E CB 1.427 31.204 29.700 0.128 0.000 1.206 183 E HN 0.559 nan 8.360 nan 0.000 0.419 184 K N 3.902 124.354 120.400 0.086 0.000 2.340 184 K HA 0.424 4.748 4.320 0.007 0.000 0.244 184 K C -1.530 175.049 176.600 -0.036 0.000 0.973 184 K CA -0.706 55.484 56.287 -0.161 0.000 0.828 184 K CB 1.907 33.974 32.500 -0.722 0.000 1.226 184 K HN 0.615 nan 8.250 nan 0.000 0.437 185 N N 2.296 120.927 118.700 -0.115 0.000 2.581 185 N HA 0.115 4.860 4.740 0.007 0.000 0.279 185 N C -1.827 173.614 175.510 -0.115 0.000 1.124 185 N CA -0.351 52.631 53.050 -0.114 0.000 0.833 185 N CB 0.975 39.330 38.487 -0.219 0.000 1.338 185 N HN 0.765 nan 8.380 nan 0.000 0.533 186 D N 0.000 120.337 120.400 -0.105 0.000 6.856 186 D HA 0.000 4.644 4.640 0.007 0.000 0.175 186 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 186 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683