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 2f3r_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGXXXX SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 Q N 1.341 121.128 119.800 -0.022 0.000 2.293 3 Q HA 0.613 4.955 4.340 0.003 0.000 0.261 3 Q C 0.652 176.627 176.000 -0.042 0.000 0.960 3 Q CA 0.295 56.075 55.803 -0.039 0.000 0.882 3 Q CB 1.634 30.327 28.738 -0.076 0.000 1.275 3 Q HN 1.173 nan 8.270 nan 0.000 0.445 4 G N 1.691 110.484 108.800 -0.012 0.000 2.634 4 G HA2 0.266 4.228 3.960 0.003 0.000 0.255 4 G HA3 0.266 4.228 3.960 0.003 0.000 0.255 4 G C -0.580 174.310 174.900 -0.016 0.000 1.205 4 G CA -0.362 44.750 45.100 0.019 0.000 0.884 4 G HN 0.600 nan 8.290 nan 0.000 0.549 5 T N 0.155 114.735 114.554 0.044 0.000 2.909 5 T HA 0.350 4.702 4.350 0.003 0.000 0.286 5 T C -0.317 174.386 174.700 0.004 0.000 1.002 5 T CA -0.171 61.923 62.100 -0.009 0.000 1.074 5 T CB 1.518 70.380 68.868 -0.010 0.000 0.984 5 T HN 0.276 nan 8.240 nan 0.000 0.495 6 L N 3.827 124.994 121.223 -0.093 0.000 2.265 6 L HA 0.461 4.803 4.340 0.003 0.000 0.289 6 L C -1.488 175.262 176.870 -0.200 0.000 1.033 6 L CA -0.549 54.255 54.840 -0.060 0.000 0.814 6 L CB 0.089 42.127 42.059 -0.034 0.000 1.203 6 L HN 0.553 nan 8.230 nan 0.000 0.423 7 Y N 5.306 125.449 120.300 -0.261 0.000 2.330 7 Y HA 0.523 5.075 4.550 0.003 0.000 0.336 7 Y C 0.095 175.840 175.900 -0.258 0.000 1.036 7 Y CA -0.437 57.431 58.100 -0.386 0.000 1.125 7 Y CB 1.311 39.190 38.460 -0.968 0.000 1.194 7 Y HN 0.391 nan 8.280 nan 0.000 0.469 8 I N 4.294 124.882 120.570 0.032 0.000 2.339 8 I HA 0.411 4.583 4.170 0.003 0.000 0.290 8 I C -1.008 175.242 176.117 0.222 0.000 0.994 8 I CA -0.825 60.548 61.300 0.121 0.000 1.191 8 I CB 1.096 39.172 38.000 0.127 0.000 1.343 8 I HN 0.226 nan 8.210 nan 0.000 0.458 9 V N 5.157 125.196 119.914 0.209 0.000 2.487 9 V HA 0.536 4.658 4.120 0.003 0.000 0.298 9 V C -0.184 175.985 176.094 0.124 0.000 1.028 9 V CA -0.323 62.091 62.300 0.190 0.000 0.860 9 V CB 1.746 33.691 31.823 0.203 0.000 0.991 9 V HN 0.775 nan 8.190 nan 0.000 0.427 10 S N 2.127 117.813 115.700 -0.024 0.000 2.595 10 S HA 1.005 5.477 4.470 0.003 0.000 0.281 10 S C -0.499 173.629 174.600 -0.788 0.000 1.117 10 S CA -0.205 57.886 58.200 -0.182 0.000 0.873 10 S CB 2.231 65.519 63.200 0.146 0.000 1.108 10 S HN 1.407 nan 8.310 nan 0.000 0.477 11 A N 1.894 124.337 122.820 -0.629 0.000 2.550 11 A HA 0.734 5.056 4.320 0.003 0.000 0.295 11 A C -3.332 174.119 177.584 -0.222 0.000 1.001 11 A CA -1.098 50.487 52.037 -0.753 0.000 0.660 11 A CB 0.524 19.210 19.000 -0.524 0.000 1.308 11 A HN 0.488 nan 8.150 nan 0.000 0.426 12 P HA 0.366 nan 4.420 nan 0.000 0.277 12 P C -0.115 177.168 177.300 -0.027 0.000 1.240 12 P CA 0.025 63.137 63.100 0.020 0.000 0.798 12 P CB 0.943 32.687 31.700 0.074 0.000 0.979 13 S N 0.599 116.286 115.700 -0.021 0.000 2.563 13 S HA 0.296 4.768 4.470 0.003 0.000 0.294 13 S C 1.523 176.107 174.600 -0.028 0.000 1.279 13 S CA 1.194 59.375 58.200 -0.032 0.000 1.069 13 S CB -0.692 62.478 63.200 -0.050 0.000 0.828 13 S HN 0.948 nan 8.310 nan 0.000 0.497 14 G N 1.672 110.459 108.800 -0.022 0.000 2.175 14 G HA2 -0.209 3.753 3.960 0.003 0.000 0.244 14 G HA3 -0.209 3.753 3.960 0.003 0.000 0.244 14 G C 0.692 175.584 174.900 -0.012 0.000 0.982 14 G CA 0.200 45.291 45.100 -0.015 0.000 0.641 14 G HN 1.058 nan 8.290 nan 0.000 0.527 15 A N -0.131 122.673 122.820 -0.026 0.000 2.169 15 A HA 0.558 4.880 4.320 0.003 0.000 0.212 15 A C 2.547 180.130 177.584 -0.003 0.000 1.153 15 A CA 2.018 54.037 52.037 -0.030 0.000 0.756 15 A CB -0.369 18.581 19.000 -0.083 0.000 0.813 15 A HN 2.453 nan 8.150 nan 0.000 0.471 16 G N -0.255 108.552 108.800 0.012 0.000 2.144 16 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 16 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 16 G C 0.903 175.838 174.900 0.059 0.000 0.988 16 G CA 0.941 46.079 45.100 0.064 0.000 0.659 16 G HN 0.628 nan 8.290 nan 0.000 0.522 17 K N 1.200 121.598 120.400 -0.003 0.000 2.015 17 K HA -0.203 4.119 4.320 0.003 0.000 0.216 17 K C 2.841 179.447 176.600 0.011 0.000 1.052 17 K CA 2.743 59.018 56.287 -0.021 0.000 0.937 17 K CB -0.420 32.041 32.500 -0.065 0.000 0.719 17 K HN 0.786 nan 8.250 nan 0.000 0.446 18 S N -0.414 115.299 115.700 0.021 0.000 2.423 18 S HA -0.044 4.428 4.470 0.003 0.000 0.231 18 S C 1.908 176.531 174.600 0.038 0.000 1.014 18 S CA 1.387 59.601 58.200 0.025 0.000 0.965 18 S CB -0.048 63.175 63.200 0.038 0.000 0.785 18 S HN 0.292 nan 8.310 nan 0.000 0.495 19 S N 1.102 116.849 115.700 0.078 0.000 2.527 19 S HA 0.334 4.806 4.470 0.003 0.000 0.222 19 S C 1.488 176.243 174.600 0.259 0.000 0.985 19 S CA 0.171 58.445 58.200 0.122 0.000 0.921 19 S CB -0.295 62.948 63.200 0.071 0.000 0.772 19 S HN 0.436 nan 8.310 nan 0.000 0.529 20 L N 0.403 121.726 121.223 0.167 0.000 2.209 20 L HA 0.149 4.491 4.340 0.003 0.000 0.207 20 L C 1.851 178.673 176.870 -0.081 0.000 1.094 20 L CA 0.794 55.643 54.840 0.015 0.000 0.790 20 L CB -0.225 41.779 42.059 -0.091 0.000 0.932 20 L HN 0.318 nan 8.230 nan 0.000 0.447 21 I N -0.684 119.835 120.570 -0.085 0.000 2.286 21 I HA -0.250 3.922 4.170 0.003 0.000 0.245 21 I C 2.409 178.405 176.117 -0.201 0.000 1.104 21 I CA 1.060 62.236 61.300 -0.206 0.000 1.397 21 I CB -0.158 37.745 38.000 -0.163 0.000 1.072 21 I HN 0.294 nan 8.210 nan 0.000 0.417 22 Q N 0.718 120.459 119.800 -0.099 0.000 2.167 22 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 22 Q C 2.431 178.390 176.000 -0.068 0.000 0.970 22 Q CA 1.570 57.321 55.803 -0.086 0.000 0.855 22 Q CB -0.233 28.481 28.738 -0.039 0.000 0.911 22 Q HN 0.563 nan 8.270 nan 0.000 0.438 23 A N 0.763 123.574 122.820 -0.014 0.000 1.930 23 A HA -0.137 4.185 4.320 0.003 0.000 0.217 23 A C 2.015 179.549 177.584 -0.084 0.000 1.175 23 A CA 0.879 52.921 52.037 0.010 0.000 0.627 23 A CB -0.443 18.642 19.000 0.141 0.000 0.815 23 A HN 0.341 nan 8.150 nan 0.000 0.443 24 L N -0.055 121.070 121.223 -0.163 0.000 1.988 24 L HA -0.074 4.268 4.340 0.003 0.000 0.207 24 L C 2.261 178.991 176.870 -0.234 0.000 1.071 24 L CA 1.742 56.443 54.840 -0.233 0.000 0.744 24 L CB -0.518 41.320 42.059 -0.369 0.000 0.893 24 L HN 0.380 nan 8.230 nan 0.000 0.433 25 L N -0.414 120.649 121.223 -0.266 0.000 2.127 25 L HA -0.246 4.096 4.340 0.003 0.000 0.211 25 L C 2.372 179.148 176.870 -0.156 0.000 1.089 25 L CA 1.429 56.133 54.840 -0.228 0.000 0.757 25 L CB -0.709 41.215 42.059 -0.226 0.000 0.899 25 L HN 0.300 nan 8.230 nan 0.000 0.434 26 K N -1.094 119.232 120.400 -0.123 0.000 2.555 26 K HA -0.081 4.241 4.320 0.003 0.000 0.193 26 K C 1.555 178.104 176.600 -0.085 0.000 1.032 26 K CA 0.742 56.975 56.287 -0.090 0.000 1.004 26 K CB -0.019 32.444 32.500 -0.062 0.000 0.804 26 K HN 0.105 nan 8.250 nan 0.000 0.496 27 T N 0.293 114.785 114.554 -0.102 0.000 3.092 27 T HA 0.110 4.462 4.350 0.003 0.000 0.258 27 T C -0.437 174.200 174.700 -0.106 0.000 1.031 27 T CA -0.019 62.027 62.100 -0.090 0.000 0.925 27 T CB 0.271 69.087 68.868 -0.087 0.000 1.036 27 T HN 0.072 nan 8.240 nan 0.000 0.544 28 Q N 2.301 122.022 119.800 -0.132 0.000 2.359 28 Q HA 0.392 4.734 4.340 0.003 0.000 0.274 28 Q C -2.814 173.065 176.000 -0.203 0.000 1.074 28 Q CA -1.929 53.779 55.803 -0.158 0.000 0.810 28 Q CB 2.581 31.227 28.738 -0.155 0.000 1.342 28 Q HN 0.188 nan 8.270 nan 0.000 0.427 29 P HA 0.180 nan 4.420 nan 0.000 0.276 29 P C 0.532 177.584 177.300 -0.413 0.000 1.244 29 P CA -0.346 62.492 63.100 -0.436 0.000 0.801 29 P CB 1.208 32.413 31.700 -0.824 0.000 1.006 30 L N 0.707 121.758 121.223 -0.287 0.000 2.265 30 L HA -0.191 4.151 4.340 0.003 0.000 0.215 30 L C 2.367 179.196 176.870 -0.069 0.000 1.117 30 L CA 1.496 56.255 54.840 -0.135 0.000 0.782 30 L CB -1.006 41.026 42.059 -0.045 0.000 0.914 30 L HN 0.491 nan 8.230 nan 0.000 0.441 31 Y N -2.464 117.843 120.300 0.012 0.000 2.561 31 Y HA 0.056 4.608 4.550 0.003 0.000 0.291 31 Y C 1.662 177.577 175.900 0.025 0.000 1.141 31 Y CA -0.015 58.096 58.100 0.017 0.000 1.303 31 Y CB -0.647 37.821 38.460 0.013 0.000 1.015 31 Y HN 0.050 nan 8.280 nan 0.000 0.547 32 D N 0.197 120.551 120.400 -0.075 0.000 2.527 32 D HA 0.129 4.771 4.640 0.003 0.000 0.249 32 D C 0.128 176.441 176.300 0.022 0.000 1.029 32 D CA 1.442 55.453 54.000 0.017 0.000 0.951 32 D CB 0.062 40.825 40.800 -0.063 0.000 1.093 32 D HN 0.232 nan 8.370 nan 0.000 0.464 33 T N 0.216 114.748 114.554 -0.037 0.000 2.907 33 T HA 0.702 5.054 4.350 0.003 0.000 0.292 33 T C -0.452 174.242 174.700 -0.009 0.000 1.043 33 T CA -0.749 61.360 62.100 0.015 0.000 1.003 33 T CB 2.916 71.773 68.868 -0.017 0.000 1.084 33 T HN -0.138 nan 8.240 nan 0.000 0.483 34 Q N 0.066 119.898 119.800 0.054 0.000 2.648 34 Q HA 0.737 5.079 4.340 0.003 0.000 0.300 34 Q C -1.755 174.295 176.000 0.084 0.000 0.954 34 Q CA -0.929 54.890 55.803 0.026 0.000 0.757 34 Q CB 2.955 31.714 28.738 0.036 0.000 1.482 34 Q HN 0.451 nan 8.270 nan 0.000 0.437 35 V N 0.989 120.926 119.914 0.038 0.000 2.680 35 V HA 0.584 4.706 4.120 0.003 0.000 0.309 35 V C -0.725 175.402 176.094 0.054 0.000 1.052 35 V CA -0.295 62.050 62.300 0.074 0.000 0.908 35 V CB 2.064 33.881 31.823 -0.010 0.000 1.001 35 V HN 0.897 nan 8.190 nan 0.000 0.431 36 S N 5.406 121.157 115.700 0.085 0.000 2.580 36 S HA 0.525 4.997 4.470 0.003 0.000 0.274 36 S C -0.463 174.167 174.600 0.050 0.000 1.329 36 S CA -0.565 57.685 58.200 0.083 0.000 1.036 36 S CB 1.338 64.602 63.200 0.106 0.000 0.919 36 S HN 0.824 nan 8.310 nan 0.000 0.515 37 V N 3.506 123.478 119.914 0.097 0.000 2.318 37 V HA 0.305 4.427 4.120 0.003 0.000 0.271 37 V C 0.537 176.758 176.094 0.212 0.000 1.030 37 V CA -0.617 61.733 62.300 0.083 0.000 0.844 37 V CB 0.138 32.067 31.823 0.177 0.000 1.015 37 V HN 0.987 nan 8.190 nan 0.000 0.460 38 S N 3.869 119.663 115.700 0.156 0.000 2.608 38 S HA 0.337 4.810 4.470 0.003 0.000 0.261 38 S C 0.011 174.871 174.600 0.432 0.000 1.314 38 S CA -0.451 57.961 58.200 0.353 0.000 0.992 38 S CB 0.395 63.861 63.200 0.443 0.000 0.935 38 S HN 0.731 nan 8.310 nan 0.000 0.564 39 H N 0.054 119.394 119.070 0.450 0.000 2.479 39 H HA 0.594 5.152 4.556 0.003 0.000 0.335 39 H C 0.038 175.600 175.328 0.389 0.000 1.142 39 H CA -0.111 56.202 56.048 0.441 0.000 1.234 39 H CB 1.898 31.935 29.762 0.457 0.000 1.503 39 H HN 0.522 nan 8.280 nan 0.000 0.510 40 T N -0.212 114.486 114.554 0.241 0.000 2.840 40 T HA 0.109 4.461 4.350 0.003 0.000 0.317 40 T C 0.680 175.307 174.700 -0.121 0.000 1.401 40 T CA -0.288 61.673 62.100 -0.230 0.000 1.028 40 T CB 1.160 69.563 68.868 -0.775 0.000 1.317 40 T HN 0.741 nan 8.240 nan 0.000 0.495 41 T N 0.039 114.407 114.554 -0.309 0.000 3.040 41 T HA 0.242 4.594 4.350 0.003 0.000 0.250 41 T C 0.804 175.466 174.700 -0.063 0.000 1.058 41 T CA -0.314 61.717 62.100 -0.114 0.000 0.988 41 T CB -0.214 68.545 68.868 -0.181 0.000 0.993 41 T HN 0.773 nan 8.240 nan 0.000 0.519 42 R N 1.365 121.765 120.500 -0.166 0.000 2.641 42 R HA 0.305 4.647 4.340 0.003 0.000 0.269 42 R C -0.365 175.998 176.300 0.105 0.000 1.074 42 R CA -0.663 55.413 56.100 -0.040 0.000 1.133 42 R CB 0.300 30.562 30.300 -0.062 0.000 1.029 42 R HN 0.015 nan 8.270 nan 0.000 0.488 43 Q N 1.976 121.812 119.800 0.060 0.000 2.361 43 Q HA 0.159 4.501 4.340 0.003 0.000 0.276 43 Q C -2.059 173.910 176.000 -0.051 0.000 1.022 43 Q CA -1.753 54.049 55.803 -0.002 0.000 0.898 43 Q CB 0.561 29.289 28.738 -0.017 0.000 1.246 43 Q HN 0.544 nan 8.270 nan 0.000 0.410 44 P HA 0.123 nan 4.420 nan 0.000 0.271 44 P C -0.407 176.770 177.300 -0.205 0.000 1.216 44 P CA 0.094 62.820 63.100 -0.623 0.000 0.771 44 P CB 0.651 31.652 31.700 -1.165 0.000 0.864 45 R N 4.285 124.755 120.500 -0.049 0.000 2.500 45 R HA 0.340 4.682 4.340 0.003 0.000 0.275 45 R C -2.120 174.142 176.300 -0.064 0.000 1.051 45 R CA -1.847 54.240 56.100 -0.022 0.000 1.088 45 R CB -0.388 29.938 30.300 0.042 0.000 1.063 45 R HN 0.345 nan 8.270 nan 0.000 0.511 46 P HA -0.080 nan 4.420 nan 0.000 0.258 46 P C 0.461 177.723 177.300 -0.064 0.000 1.172 46 P CA 1.257 64.322 63.100 -0.057 0.000 0.762 46 P CB 0.515 32.194 31.700 -0.036 0.000 0.764 47 G N 2.531 111.283 108.800 -0.081 0.000 2.376 47 G HA2 -0.190 3.772 3.960 0.003 0.000 0.208 47 G HA3 -0.190 3.772 3.960 0.003 0.000 0.208 47 G C -0.029 174.764 174.900 -0.178 0.000 1.032 47 G CA -0.499 44.545 45.100 -0.093 0.000 0.641 47 G HN 0.541 nan 8.290 nan 0.000 0.503 48 E N 0.763 120.825 120.200 -0.230 0.000 2.414 48 E HA 0.396 4.748 4.350 0.003 0.000 0.263 48 E C -0.241 176.306 176.600 -0.090 0.000 1.000 48 E CA 0.333 56.542 56.400 -0.319 0.000 0.914 48 E CB 1.748 31.444 29.700 -0.006 0.000 0.948 48 E HN 0.251 nan 8.360 nan 0.000 0.444 49 V N 3.281 123.229 119.914 0.057 0.000 2.604 49 V HA 0.048 4.170 4.120 0.003 0.000 0.305 49 V C 0.177 176.461 176.094 0.316 0.000 1.043 49 V CA -0.890 61.516 62.300 0.176 0.000 0.888 49 V CB 1.539 33.446 31.823 0.140 0.000 0.995 49 V HN 0.686 nan 8.190 nan 0.000 0.429 50 H N 3.009 122.208 119.070 0.216 0.000 3.004 50 H HA 0.235 4.794 4.556 0.004 0.000 0.316 50 H C 1.232 176.472 175.328 -0.147 0.000 1.014 50 H CA 1.802 57.955 56.048 0.174 0.000 1.454 50 H CB 0.860 30.731 29.762 0.180 0.000 1.472 50 H HN 1.024 nan 8.280 nan 0.000 0.571 51 G N 4.087 112.355 108.800 -0.887 0.000 2.258 51 G HA2 -0.315 3.647 3.960 0.003 0.000 0.233 51 G HA3 -0.315 3.647 3.960 0.003 0.000 0.233 51 G C 1.054 175.620 174.900 -0.556 0.000 1.006 51 G CA 0.585 45.048 45.100 -1.062 0.000 0.620 51 G HN 0.608 nan 8.290 nan 0.000 0.511 52 E N -0.380 119.671 120.200 -0.248 0.000 2.048 52 E HA 0.137 4.490 4.350 0.003 0.000 0.193 52 E C 2.098 178.574 176.600 -0.206 0.000 0.956 52 E CA 0.772 57.094 56.400 -0.129 0.000 0.846 52 E CB 0.184 29.928 29.700 0.075 0.000 0.827 52 E HN 0.585 nan 8.360 nan 0.000 0.466 53 H N -1.805 117.170 119.070 -0.159 0.000 2.384 53 H HA 0.177 4.735 4.556 0.004 0.000 0.300 53 H C -0.178 174.810 175.328 -0.566 0.000 1.057 53 H CA 1.061 56.963 56.048 -0.243 0.000 1.370 53 H CB 0.179 29.936 29.762 -0.009 0.000 1.417 53 H HN 0.105 nan 8.280 nan 0.000 0.527 54 Y N -2.056 118.090 120.300 -0.258 0.000 2.689 54 Y HA 0.357 4.909 4.550 0.004 0.000 0.333 54 Y C -1.389 173.969 175.900 -0.903 0.000 1.190 54 Y CA -1.577 56.149 58.100 -0.623 0.000 1.063 54 Y CB 1.320 39.050 38.460 -1.217 0.000 1.294 54 Y HN -0.196 nan 8.280 nan 0.000 0.466 55 F N 2.147 121.769 119.950 -0.546 0.000 2.359 55 F HA 0.416 4.945 4.527 0.003 0.000 0.370 55 F C -1.119 174.516 175.800 -0.275 0.000 1.077 55 F CA -0.740 56.844 58.000 -0.692 0.000 1.136 55 F CB 0.176 38.656 39.000 -0.867 0.000 1.387 55 F HN 0.153 nan 8.300 nan 0.000 0.468 56 F N 3.515 123.595 119.950 0.216 0.000 2.471 56 F HA 0.438 4.967 4.527 0.003 0.000 0.365 56 F C 0.508 176.501 175.800 0.322 0.000 1.095 56 F CA -0.645 57.514 58.000 0.266 0.000 1.174 56 F CB 0.252 39.382 39.000 0.216 0.000 1.105 56 F HN 0.157 nan 8.300 nan 0.000 0.535 57 V N 0.492 120.655 119.914 0.415 0.000 3.155 57 V HA 0.603 4.725 4.120 0.003 0.000 0.313 57 V C -0.421 175.822 176.094 0.247 0.000 1.162 57 V CA -1.261 61.246 62.300 0.345 0.000 1.048 57 V CB 1.897 33.953 31.823 0.387 0.000 1.092 57 V HN 0.552 nan 8.190 nan 0.000 0.447 58 N N 0.374 119.192 118.700 0.197 0.000 2.493 58 N HA 0.254 4.996 4.740 0.003 0.000 0.275 58 N C 0.992 176.594 175.510 0.154 0.000 1.186 58 N CA -0.329 52.813 53.050 0.153 0.000 0.978 58 N CB 0.581 39.141 38.487 0.122 0.000 1.184 58 N HN 0.955 nan 8.380 nan 0.000 0.487 59 H N 1.187 120.279 119.070 0.037 0.000 2.353 59 H HA -0.154 4.404 4.556 0.004 0.000 0.298 59 H C 0.341 175.673 175.328 0.006 0.000 1.103 59 H CA 1.798 57.831 56.048 -0.025 0.000 1.293 59 H CB 0.445 30.168 29.762 -0.064 0.000 1.372 59 H HN 0.557 nan 8.280 nan 0.000 0.501 60 D N 0.369 120.865 120.400 0.161 0.000 2.092 60 D HA -0.162 4.480 4.640 0.003 0.000 0.193 60 D C 2.130 178.476 176.300 0.076 0.000 0.994 60 D CA 0.994 55.054 54.000 0.101 0.000 0.828 60 D CB -0.409 40.433 40.800 0.071 0.000 0.963 60 D HN 0.540 nan 8.370 nan 0.000 0.450 61 E N -0.371 119.883 120.200 0.091 0.000 2.085 61 E HA -0.196 4.156 4.350 0.003 0.000 0.194 61 E C 2.058 178.697 176.600 0.065 0.000 0.994 61 E CA 0.625 57.069 56.400 0.074 0.000 0.801 61 E CB -0.196 29.570 29.700 0.110 0.000 0.743 61 E HN 0.147 nan 8.360 nan 0.000 0.453 62 F N 1.205 121.139 119.950 -0.027 0.000 2.126 62 F HA -0.210 4.319 4.527 0.003 0.000 0.299 62 F C 2.155 177.915 175.800 -0.066 0.000 1.096 62 F CA 1.441 59.427 58.000 -0.025 0.000 1.255 62 F CB 0.024 38.914 39.000 -0.183 0.000 0.997 62 F HN -0.094 nan 8.300 nan 0.000 0.479 63 K N 0.833 121.278 120.400 0.075 0.000 2.032 63 K HA -0.187 4.135 4.320 0.003 0.000 0.209 63 K C 1.973 178.550 176.600 -0.037 0.000 1.048 63 K CA 1.832 58.121 56.287 0.005 0.000 0.927 63 K CB -0.619 31.889 32.500 0.013 0.000 0.712 63 K HN 0.376 nan 8.250 nan 0.000 0.441 64 E N -0.329 119.844 120.200 -0.045 0.000 2.070 64 E HA -0.215 4.137 4.350 0.003 0.000 0.197 64 E C 2.009 178.519 176.600 -0.151 0.000 1.004 64 E CA 1.759 58.112 56.400 -0.078 0.000 0.805 64 E CB -0.179 29.481 29.700 -0.066 0.000 0.744 64 E HN 0.280 nan 8.360 nan 0.000 0.451 65 M N 0.139 119.595 119.600 -0.239 0.000 2.175 65 M HA -0.136 4.346 4.480 0.003 0.000 0.264 65 M C 2.290 178.376 176.300 -0.357 0.000 1.063 65 M CA 1.214 56.249 55.300 -0.441 0.000 1.119 65 M CB -0.204 31.897 32.600 -0.831 0.000 1.377 65 M HN 0.119 nan 8.290 nan 0.000 0.415 66 I N -0.720 119.743 120.570 -0.178 0.000 2.142 66 I HA -0.298 3.874 4.170 0.003 0.000 0.240 66 I C 2.704 178.765 176.117 -0.092 0.000 1.078 66 I CA 1.335 62.564 61.300 -0.118 0.000 1.343 66 I CB -0.516 37.393 38.000 -0.153 0.000 1.046 66 I HN 0.279 nan 8.210 nan 0.000 0.405 67 S N 0.834 116.487 115.700 -0.078 0.000 2.419 67 S HA -0.185 4.287 4.470 0.003 0.000 0.235 67 S C 1.815 176.373 174.600 -0.069 0.000 1.019 67 S CA 1.243 59.411 58.200 -0.052 0.000 0.982 67 S CB -0.250 62.926 63.200 -0.041 0.000 0.789 67 S HN 0.483 nan 8.310 nan 0.000 0.490 68 R N -0.036 120.397 120.500 -0.113 0.000 2.466 68 R HA 0.255 4.597 4.340 0.003 0.000 0.279 68 R C -0.487 175.731 176.300 -0.136 0.000 0.976 68 R CA 0.422 56.450 56.100 -0.120 0.000 1.081 68 R CB -0.502 29.712 30.300 -0.143 0.000 1.215 68 R HN 0.022 nan 8.270 nan 0.000 0.546 69 D N 0.461 120.790 120.400 -0.117 0.000 2.686 69 D HA -0.200 4.442 4.640 0.003 0.000 0.235 69 D C 0.569 176.766 176.300 -0.172 0.000 1.160 69 D CA 0.995 54.938 54.000 -0.096 0.000 0.645 69 D CB -0.715 40.053 40.800 -0.054 0.000 1.039 69 D HN 0.610 nan 8.370 nan 0.000 0.423 70 A N -0.618 121.998 122.820 -0.340 0.000 2.178 70 A HA 0.213 4.536 4.320 0.003 0.000 0.211 70 A C 0.502 177.736 177.584 -0.585 0.000 1.157 70 A CA 0.207 51.928 52.037 -0.526 0.000 0.780 70 A CB 0.253 18.783 19.000 -0.783 0.000 0.828 70 A HN 0.200 nan 8.150 nan 0.000 0.476 71 F N -0.975 118.862 119.950 -0.187 0.000 2.427 71 F HA 0.427 4.956 4.527 0.003 0.000 0.346 71 F C 0.835 176.624 175.800 -0.018 0.000 1.120 71 F CA -1.211 56.719 58.000 -0.117 0.000 1.033 71 F CB 1.579 40.512 39.000 -0.111 0.000 1.126 71 F HN -0.008 nan 8.300 nan 0.000 0.462 72 L N 1.938 123.287 121.223 0.210 0.000 2.217 72 L HA 0.018 4.360 4.340 0.003 0.000 0.211 72 L C 0.126 177.082 176.870 0.145 0.000 1.107 72 L CA 1.527 56.444 54.840 0.130 0.000 0.783 72 L CB -0.549 41.567 42.059 0.094 0.000 0.919 72 L HN 0.754 nan 8.230 nan 0.000 0.442 73 E N -1.478 118.840 120.200 0.196 0.000 2.388 73 E HA 0.394 4.746 4.350 0.003 0.000 0.281 73 E C -1.020 175.657 176.600 0.129 0.000 1.046 73 E CA -0.819 55.658 56.400 0.128 0.000 0.825 73 E CB 0.546 30.273 29.700 0.045 0.000 1.243 73 E HN 0.223 nan 8.360 nan 0.000 0.438 74 H N 0.018 119.054 119.070 -0.056 0.000 3.064 74 H HA 0.929 5.487 4.556 0.003 0.000 0.352 74 H C -1.713 173.590 175.328 -0.042 0.000 1.260 74 H CA -0.591 55.391 56.048 -0.111 0.000 1.160 74 H CB 1.055 30.636 29.762 -0.301 0.000 1.879 74 H HN 1.240 nan 8.280 nan 0.000 0.544 75 A N 1.540 124.307 122.820 -0.088 0.000 2.586 75 A HA 0.390 4.712 4.320 0.003 0.000 0.291 75 A C -1.369 176.060 177.584 -0.258 0.000 1.062 75 A CA -0.628 51.262 52.037 -0.245 0.000 0.666 75 A CB 1.816 20.623 19.000 -0.323 0.000 1.281 75 A HN 0.805 nan 8.150 nan 0.000 0.421 76 E N 0.638 120.584 120.200 -0.422 0.000 2.146 76 E HA 0.564 4.916 4.350 0.003 0.000 0.282 76 E C -1.453 175.009 176.600 -0.230 0.000 0.989 76 E CA -0.401 55.667 56.400 -0.553 0.000 0.799 76 E CB 1.122 30.390 29.700 -0.720 0.000 1.088 76 E HN 0.443 nan 8.360 nan 0.000 0.397 77 V N 6.253 126.141 119.914 -0.044 0.000 2.407 77 V HA 0.223 4.345 4.120 0.003 0.000 0.291 77 V C -0.436 175.777 176.094 0.198 0.000 1.018 77 V CA -0.794 61.524 62.300 0.031 0.000 0.842 77 V CB 0.715 32.452 31.823 -0.143 0.000 0.996 77 V HN 0.889 nan 8.190 nan 0.000 0.426 78 F N 5.074 125.028 119.950 0.008 0.000 2.526 78 F HA -0.167 4.362 4.527 0.004 0.000 0.225 78 F C 1.307 177.130 175.800 0.038 0.000 1.031 78 F CA 1.305 59.324 58.000 0.033 0.000 0.915 78 F CB -0.455 38.573 39.000 0.047 0.000 0.952 78 F HN 1.169 nan 8.300 nan 0.000 0.834 79 G N 2.684 111.333 108.800 -0.251 0.000 2.338 79 G HA2 -0.300 3.662 3.960 0.003 0.000 0.296 79 G HA3 -0.300 3.662 3.960 0.003 0.000 0.296 79 G C -0.094 174.752 174.900 -0.090 0.000 1.040 79 G CA 0.611 45.573 45.100 -0.229 0.000 1.004 79 G HN 1.036 nan 8.290 nan 0.000 0.509 80 N N -2.218 116.433 118.700 -0.082 0.000 3.265 80 N HA 0.460 5.202 4.740 0.003 0.000 0.235 80 N C -1.443 173.890 175.510 -0.294 0.000 1.343 80 N CA -0.937 52.054 53.050 -0.098 0.000 0.904 80 N CB 1.021 39.446 38.487 -0.103 0.000 1.492 80 N HN 0.090 nan 8.380 nan 0.000 0.504 81 Y N 0.738 120.655 120.300 -0.638 0.000 2.420 81 Y HA 0.573 5.126 4.550 0.004 0.000 0.334 81 Y C -0.853 174.459 175.900 -0.981 0.000 1.094 81 Y CA -0.112 57.476 58.100 -0.853 0.000 1.126 81 Y CB 0.969 38.466 38.460 -1.605 0.000 1.217 81 Y HN 0.369 nan 8.280 nan 0.000 0.462 82 Y N -0.028 120.143 120.300 -0.215 0.000 2.470 82 Y HA 0.708 5.260 4.550 0.004 0.000 0.341 82 Y C 0.191 176.230 175.900 0.231 0.000 1.021 82 Y CA -1.331 56.822 58.100 0.088 0.000 1.025 82 Y CB 2.536 41.019 38.460 0.039 0.000 1.266 82 Y HN 0.695 nan 8.280 nan 0.000 0.448 83 G N 0.203 109.235 108.800 0.386 0.000 2.704 83 G HA2 0.540 4.502 3.960 0.003 0.000 0.293 83 G HA3 0.540 4.502 3.960 0.003 0.000 0.293 83 G C -1.624 173.452 174.900 0.294 0.000 1.421 83 G CA -0.980 44.101 45.100 -0.032 0.000 0.870 83 G HN 0.351 nan 8.290 nan 0.000 0.492 84 T N 1.359 116.105 114.554 0.320 0.000 2.801 84 T HA 0.461 4.813 4.350 0.003 0.000 0.306 84 T C 0.730 175.650 174.700 0.367 0.000 1.020 84 T CA -0.297 62.005 62.100 0.337 0.000 0.948 84 T CB 0.829 69.819 68.868 0.204 0.000 0.962 84 T HN 0.953 nan 8.240 nan 0.000 0.465 85 S N 3.604 119.463 115.700 0.266 0.000 2.509 85 S HA 0.062 4.535 4.470 0.003 0.000 0.287 85 S C 1.508 176.095 174.600 -0.022 0.000 1.248 85 S CA -0.696 57.473 58.200 -0.052 0.000 1.089 85 S CB 0.685 63.773 63.200 -0.186 0.000 0.900 85 S HN 0.775 nan 8.310 nan 0.000 0.496 86 R N 2.459 122.929 120.500 -0.050 0.000 2.103 86 R HA -0.243 4.100 4.340 0.003 0.000 0.242 86 R C 2.084 178.360 176.300 -0.039 0.000 1.142 86 R CA 2.164 58.249 56.100 -0.025 0.000 0.960 86 R CB -0.513 29.763 30.300 -0.040 0.000 0.858 86 R HN 0.903 nan 8.270 nan 0.000 0.439 87 E N -0.117 120.036 120.200 -0.078 0.000 2.049 87 E HA -0.226 4.126 4.350 0.003 0.000 0.198 87 E C 1.834 178.412 176.600 -0.037 0.000 1.007 87 E CA 1.868 58.229 56.400 -0.065 0.000 0.809 87 E CB -0.251 29.393 29.700 -0.093 0.000 0.749 87 E HN 0.486 nan 8.360 nan 0.000 0.450 88 A N 0.882 123.680 122.820 -0.037 0.000 1.892 88 A HA -0.209 4.113 4.320 0.003 0.000 0.218 88 A C 2.176 179.771 177.584 0.017 0.000 1.188 88 A CA 1.729 53.762 52.037 -0.006 0.000 0.631 88 A CB -0.707 18.291 19.000 -0.003 0.000 0.822 88 A HN 0.371 nan 8.150 nan 0.000 0.447 89 I N 0.195 120.779 120.570 0.022 0.000 2.179 89 I HA -0.230 3.943 4.170 0.003 0.000 0.242 89 I C 2.362 178.490 176.117 0.019 0.000 1.088 89 I CA 1.719 63.038 61.300 0.032 0.000 1.357 89 I CB -1.776 36.247 38.000 0.039 0.000 1.051 89 I HN 0.487 nan 8.210 nan 0.000 0.409 90 E N 0.336 120.540 120.200 0.006 0.000 2.110 90 E HA -0.241 4.111 4.350 0.003 0.000 0.193 90 E C 2.170 178.772 176.600 0.003 0.000 0.988 90 E CA 1.003 57.402 56.400 -0.001 0.000 0.804 90 E CB -0.155 29.539 29.700 -0.010 0.000 0.745 90 E HN 0.601 nan 8.360 nan 0.000 0.458 91 Q N 0.286 120.089 119.800 0.005 0.000 2.084 91 Q HA -0.122 4.221 4.340 0.003 0.000 0.202 91 Q C 2.357 178.369 176.000 0.021 0.000 0.978 91 Q CA 1.266 57.075 55.803 0.010 0.000 0.844 91 Q CB 0.051 28.794 28.738 0.009 0.000 0.898 91 Q HN 0.152 nan 8.270 nan 0.000 0.426 92 V N 0.825 120.756 119.914 0.029 0.000 2.591 92 V HA -0.179 3.943 4.120 0.003 0.000 0.249 92 V C 2.058 178.175 176.094 0.039 0.000 1.053 92 V CA 1.141 63.465 62.300 0.040 0.000 1.068 92 V CB -0.285 31.568 31.823 0.051 0.000 0.689 92 V HN 0.319 nan 8.190 nan 0.000 0.462 93 L N 0.128 121.368 121.223 0.029 0.000 2.156 93 L HA -0.067 4.275 4.340 0.003 0.000 0.208 93 L C 2.575 179.451 176.870 0.011 0.000 1.095 93 L CA 1.339 56.190 54.840 0.019 0.000 0.770 93 L CB -0.547 41.515 42.059 0.004 0.000 0.914 93 L HN 0.352 nan 8.230 nan 0.000 0.439 94 A N -0.522 122.303 122.820 0.008 0.000 2.119 94 A HA -0.136 4.186 4.320 0.003 0.000 0.217 94 A C 2.125 179.716 177.584 0.013 0.000 1.153 94 A CA 1.635 53.674 52.037 0.004 0.000 0.692 94 A CB -0.703 18.298 19.000 0.001 0.000 0.799 94 A HN 0.491 nan 8.150 nan 0.000 0.458 95 T N -4.661 109.907 114.554 0.024 0.000 3.144 95 T HA 0.406 4.758 4.350 0.003 0.000 0.249 95 T C 1.315 176.042 174.700 0.044 0.000 1.089 95 T CA 0.986 63.106 62.100 0.033 0.000 0.989 95 T CB -0.013 68.881 68.868 0.042 0.000 0.992 95 T HN 1.562 nan 8.240 nan 0.000 0.540 96 G N 0.645 109.469 108.800 0.040 0.000 2.176 96 G HA2 -0.238 3.724 3.960 0.003 0.000 0.253 96 G HA3 -0.238 3.724 3.960 0.003 0.000 0.253 96 G C 0.032 174.978 174.900 0.076 0.000 0.979 96 G CA -0.060 45.071 45.100 0.051 0.000 0.641 96 G HN 0.696 nan 8.290 nan 0.000 0.530 97 V N 1.106 121.068 119.914 0.080 0.000 2.649 97 V HA 0.434 4.556 4.120 0.003 0.000 0.292 97 V C 0.329 176.485 176.094 0.103 0.000 1.055 97 V CA -0.568 61.790 62.300 0.096 0.000 1.023 97 V CB 1.506 33.383 31.823 0.089 0.000 0.992 97 V HN 0.233 nan 8.190 nan 0.000 0.480 98 D N 2.631 123.111 120.400 0.134 0.000 2.308 98 D HA 0.430 5.073 4.640 0.003 0.000 0.251 98 D C -0.410 176.012 176.300 0.203 0.000 1.127 98 D CA 0.120 54.235 54.000 0.191 0.000 0.876 98 D CB 1.614 42.565 40.800 0.251 0.000 1.176 98 D HN 0.259 nan 8.370 nan 0.000 0.446 99 V N 3.343 123.373 119.914 0.194 0.000 2.459 99 V HA 0.370 4.492 4.120 0.003 0.000 0.295 99 V C -0.333 175.868 176.094 0.178 0.000 1.029 99 V CA -0.817 61.595 62.300 0.187 0.000 0.874 99 V CB 1.166 33.061 31.823 0.119 0.000 0.985 99 V HN 0.342 nan 8.190 nan 0.000 0.438 100 F N 4.540 124.541 119.950 0.085 0.000 2.408 100 F HA 0.605 5.134 4.527 0.003 0.000 0.344 100 F C -0.188 175.655 175.800 0.072 0.000 1.112 100 F CA -0.545 57.505 58.000 0.083 0.000 1.096 100 F CB 1.569 40.570 39.000 0.001 0.000 1.129 100 F HN 0.209 nan 8.300 nan 0.000 0.486 101 L N 4.233 125.555 121.223 0.165 0.000 2.318 101 L HA 0.270 4.612 4.340 0.003 0.000 0.277 101 L C -0.568 176.390 176.870 0.146 0.000 1.008 101 L CA -0.561 54.362 54.840 0.138 0.000 0.846 101 L CB 1.003 43.121 42.059 0.099 0.000 1.220 101 L HN 0.380 nan 8.230 nan 0.000 0.423 102 D N 5.715 126.192 120.400 0.128 0.000 2.441 102 D HA 0.380 5.022 4.640 0.003 0.000 0.221 102 D C -0.451 175.894 176.300 0.075 0.000 1.156 102 D CA -0.019 54.041 54.000 0.099 0.000 0.896 102 D CB 0.172 41.011 40.800 0.064 0.000 1.028 102 D HN 0.438 nan 8.370 nan 0.000 0.509 103 I N -0.151 120.463 120.570 0.074 0.000 3.191 103 I HA 0.534 4.706 4.170 0.003 0.000 0.313 103 I C -0.432 175.705 176.117 0.033 0.000 1.193 103 I CA -1.112 60.209 61.300 0.035 0.000 0.968 103 I CB 2.114 40.145 38.000 0.051 0.000 1.262 103 I HN 0.057 nan 8.210 nan 0.000 0.456 104 D N 2.796 123.168 120.400 -0.047 0.000 2.411 104 D HA -0.007 4.635 4.640 0.003 0.000 0.251 104 D C 1.133 177.440 176.300 0.012 0.000 1.201 104 D CA -0.479 53.500 54.000 -0.035 0.000 0.996 104 D CB 0.821 41.499 40.800 -0.202 0.000 1.101 104 D HN 0.942 nan 8.370 nan 0.000 0.504 105 W N 0.521 121.893 121.300 0.122 0.000 2.364 105 W HA -0.191 4.471 4.660 0.003 0.000 0.281 105 W C 1.272 177.764 176.519 -0.045 0.000 1.219 105 W CA 0.559 57.975 57.345 0.119 0.000 1.220 105 W CB -0.884 28.555 29.460 -0.035 0.000 1.127 105 W HN 0.407 nan 8.180 nan 0.000 0.556 106 Q N 0.817 119.959 119.800 -1.095 0.000 2.049 106 Q HA -0.029 4.313 4.340 0.003 0.000 0.198 106 Q C 2.836 178.593 176.000 -0.405 0.000 0.971 106 Q CA 1.783 56.989 55.803 -0.995 0.000 0.833 106 Q CB -0.810 27.252 28.738 -1.127 0.000 0.896 106 Q HN 0.409 nan 8.270 nan 0.000 0.434 107 G N 0.936 109.558 108.800 -0.296 0.000 2.422 107 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 107 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 107 G C 1.538 176.400 174.900 -0.063 0.000 1.146 107 G CA 0.845 45.861 45.100 -0.139 0.000 0.769 107 G HN 0.396 nan 8.290 nan 0.000 0.547 108 A N 0.725 123.533 122.820 -0.020 0.000 1.892 108 A HA -0.175 4.147 4.320 0.003 0.000 0.218 108 A C 2.344 179.903 177.584 -0.043 0.000 1.188 108 A CA 2.113 54.156 52.037 0.010 0.000 0.631 108 A CB -0.507 18.546 19.000 0.087 0.000 0.822 108 A HN 0.485 nan 8.150 nan 0.000 0.447 109 Q N -0.730 119.050 119.800 -0.034 0.000 2.020 109 Q HA -0.255 4.087 4.340 0.003 0.000 0.202 109 Q C 2.292 178.273 176.000 -0.032 0.000 0.982 109 Q CA 1.790 57.578 55.803 -0.025 0.000 0.838 109 Q CB -0.315 28.436 28.738 0.022 0.000 0.899 109 Q HN 0.796 nan 8.270 nan 0.000 0.423 110 Q N -0.085 119.688 119.800 -0.044 0.000 2.234 110 Q HA -0.153 4.189 4.340 0.003 0.000 0.206 110 Q C 1.924 177.917 176.000 -0.011 0.000 0.980 110 Q CA 0.782 56.568 55.803 -0.029 0.000 0.869 110 Q CB 0.019 28.732 28.738 -0.042 0.000 0.912 110 Q HN 0.366 nan 8.270 nan 0.000 0.436 111 I N 0.237 120.799 120.570 -0.014 0.000 2.500 111 I HA -0.137 4.035 4.170 0.003 0.000 0.252 111 I C 2.080 178.187 176.117 -0.015 0.000 1.142 111 I CA 1.086 62.384 61.300 -0.003 0.000 1.451 111 I CB -0.656 37.346 38.000 0.004 0.000 1.093 111 I HN 0.196 nan 8.210 nan 0.000 0.430 112 R N 0.486 120.966 120.500 -0.033 0.000 2.120 112 R HA -0.177 4.165 4.340 0.003 0.000 0.234 112 R C 2.175 178.460 176.300 -0.026 0.000 1.123 112 R CA 1.236 57.310 56.100 -0.043 0.000 0.975 112 R CB -0.125 30.134 30.300 -0.068 0.000 0.866 112 R HN 0.538 nan 8.270 nan 0.000 0.446 113 Q N 0.284 120.074 119.800 -0.017 0.000 2.049 113 Q HA -0.091 4.251 4.340 0.003 0.000 0.198 113 Q C 1.731 177.730 176.000 -0.001 0.000 0.971 113 Q CA 1.154 56.952 55.803 -0.008 0.000 0.833 113 Q CB 0.065 28.801 28.738 -0.004 0.000 0.896 113 Q HN 0.259 nan 8.270 nan 0.000 0.434 114 K N -0.307 120.095 120.400 0.002 0.000 2.366 114 K HA 0.066 4.388 4.320 0.003 0.000 0.198 114 K C 0.234 176.837 176.600 0.006 0.000 1.044 114 K CA 0.539 56.830 56.287 0.007 0.000 0.973 114 K CB 0.482 32.990 32.500 0.014 0.000 0.767 114 K HN 0.164 nan 8.250 nan 0.000 0.475 115 M N 0.145 119.748 119.600 0.005 0.000 2.151 115 M HA 0.212 4.694 4.480 0.003 0.000 0.229 115 M C -2.607 173.704 176.300 0.017 0.000 1.029 115 M CA -1.801 53.506 55.300 0.012 0.000 0.765 115 M CB 1.035 33.638 32.600 0.005 0.000 1.969 115 M HN -0.251 nan 8.290 nan 0.000 0.352 116 P HA -0.120 nan 4.420 nan 0.000 0.228 116 P C 1.268 178.574 177.300 0.010 0.000 1.151 116 P CA 1.218 64.320 63.100 0.003 0.000 0.770 116 P CB -0.072 31.628 31.700 0.001 0.000 0.786 117 H N -0.007 119.029 119.070 -0.056 0.000 2.535 117 H HA 0.246 4.804 4.556 0.003 0.000 0.273 117 H C 0.515 175.780 175.328 -0.105 0.000 0.983 117 H CA 0.241 56.249 56.048 -0.067 0.000 1.238 117 H CB -0.206 29.523 29.762 -0.055 0.000 1.412 117 H HN -0.072 nan 8.280 nan 0.000 0.562 118 A N 2.009 124.865 122.820 0.059 0.000 2.520 118 A HA 0.223 4.545 4.320 0.003 0.000 0.235 118 A C 0.152 177.662 177.584 -0.123 0.000 1.065 118 A CA -0.026 51.981 52.037 -0.049 0.000 0.764 118 A CB 0.237 19.206 19.000 -0.052 0.000 1.002 118 A HN 0.313 nan 8.150 nan 0.000 0.502 119 R N 1.353 121.710 120.500 -0.239 0.000 2.445 119 R HA 0.488 4.830 4.340 0.003 0.000 0.308 119 R C -0.476 175.805 176.300 -0.033 0.000 0.961 119 R CA -0.246 55.763 56.100 -0.151 0.000 0.862 119 R CB 1.266 31.410 30.300 -0.260 0.000 1.144 119 R HN 0.834 nan 8.270 nan 0.000 0.447 120 S N 2.694 118.460 115.700 0.110 0.000 2.472 120 S HA 0.685 5.157 4.470 0.003 0.000 0.303 120 S C 0.106 175.004 174.600 0.497 0.000 1.099 120 S CA -0.809 57.539 58.200 0.247 0.000 1.077 120 S CB 1.122 64.344 63.200 0.037 0.000 1.031 120 S HN 0.495 nan 8.310 nan 0.000 0.487 121 I N 3.021 123.907 120.570 0.527 0.000 2.436 121 I HA 0.473 4.645 4.170 0.003 0.000 0.289 121 I C -1.139 175.158 176.117 0.300 0.000 1.010 121 I CA -0.654 60.904 61.300 0.431 0.000 1.098 121 I CB 1.604 39.758 38.000 0.257 0.000 1.266 121 I HN 0.666 nan 8.210 nan 0.000 0.434 122 F N 7.121 127.089 119.950 0.030 0.000 2.469 122 F HA 0.643 5.172 4.527 0.003 0.000 0.332 122 F C -0.521 175.235 175.800 -0.074 0.000 1.103 122 F CA -0.567 57.263 58.000 -0.284 0.000 0.979 122 F CB 1.200 39.863 39.000 -0.561 0.000 1.137 122 F HN 0.194 nan 8.300 nan 0.000 0.463 123 I N 6.900 127.129 120.570 -0.569 0.000 2.404 123 I HA 0.371 4.543 4.170 0.003 0.000 0.293 123 I C -0.939 175.043 176.117 -0.224 0.000 0.992 123 I CA -0.686 60.459 61.300 -0.258 0.000 1.149 123 I CB 1.665 39.534 38.000 -0.218 0.000 1.315 123 I HN 0.407 nan 8.210 nan 0.000 0.446 124 L N 7.531 128.742 121.223 -0.020 0.000 2.333 124 L HA 0.608 4.950 4.340 0.003 0.000 0.269 124 L C -2.320 174.548 176.870 -0.002 0.000 1.010 124 L CA -1.824 53.032 54.840 0.027 0.000 0.818 124 L CB 2.255 44.352 42.059 0.062 0.000 1.306 124 L HN 0.315 nan 8.230 nan 0.000 0.430 125 P HA 0.208 nan 4.420 nan 0.000 0.278 125 P C -2.391 174.908 177.300 -0.002 0.000 1.258 125 P CA -1.553 61.546 63.100 -0.002 0.000 0.811 125 P CB 0.599 32.298 31.700 -0.002 0.000 1.063 126 P HA -0.026 nan 4.420 nan 0.000 0.233 126 P C 0.127 177.422 177.300 -0.008 0.000 1.167 126 P CA 0.824 63.923 63.100 -0.002 0.000 0.770 126 P CB 0.242 31.944 31.700 0.004 0.000 0.837 127 S N -2.559 113.136 115.700 -0.009 0.000 2.645 127 S HA 0.245 4.717 4.470 0.003 0.000 0.268 127 S C 0.428 175.021 174.600 -0.011 0.000 1.110 127 S CA -0.871 57.321 58.200 -0.012 0.000 0.823 127 S CB 1.234 64.429 63.200 -0.009 0.000 1.091 127 S HN -0.155 nan 8.310 nan 0.000 0.466 128 K N -0.046 120.346 120.400 -0.013 0.000 2.217 128 K HA 0.234 4.556 4.320 0.003 0.000 0.202 128 K C 1.578 178.173 176.600 -0.008 0.000 1.051 128 K CA 1.073 57.353 56.287 -0.011 0.000 0.952 128 K CB -0.317 32.175 32.500 -0.013 0.000 0.736 128 K HN 0.659 nan 8.250 nan 0.000 0.453 129 I N 0.711 121.277 120.570 -0.008 0.000 2.193 129 I HA -0.221 3.951 4.170 0.003 0.000 0.240 129 I C 2.327 178.441 176.117 -0.006 0.000 1.084 129 I CA 1.149 62.445 61.300 -0.006 0.000 1.365 129 I CB -0.147 37.850 38.000 -0.006 0.000 1.064 129 I HN 0.211 nan 8.210 nan 0.000 0.410 130 E N 1.268 121.466 120.200 -0.005 0.000 2.085 130 E HA -0.263 4.089 4.350 0.003 0.000 0.194 130 E C 1.995 178.593 176.600 -0.004 0.000 0.994 130 E CA 1.378 57.776 56.400 -0.003 0.000 0.801 130 E CB -0.386 29.314 29.700 0.000 0.000 0.743 130 E HN 0.308 nan 8.360 nan 0.000 0.453 131 L N 1.183 122.404 121.223 -0.005 0.000 1.989 131 L HA -0.190 4.152 4.340 0.003 0.000 0.211 131 L C 2.037 178.902 176.870 -0.009 0.000 1.071 131 L CA 2.567 57.404 54.840 -0.006 0.000 0.749 131 L CB -1.040 41.016 42.059 -0.005 0.000 0.890 131 L HN 0.254 nan 8.230 nan 0.000 0.431 132 D N -0.547 119.848 120.400 -0.009 0.000 2.104 132 D HA -0.290 4.352 4.640 0.003 0.000 0.194 132 D C 2.315 178.609 176.300 -0.010 0.000 0.994 132 D CA 1.574 55.568 54.000 -0.010 0.000 0.830 132 D CB -0.045 40.750 40.800 -0.008 0.000 0.959 132 D HN 0.402 nan 8.370 nan 0.000 0.452 133 R N 0.311 120.806 120.500 -0.008 0.000 2.080 133 R HA -0.129 4.213 4.340 0.003 0.000 0.236 133 R C 2.605 178.898 176.300 -0.010 0.000 1.137 133 R CA 1.384 57.479 56.100 -0.009 0.000 0.943 133 R CB -0.021 30.274 30.300 -0.007 0.000 0.846 133 R HN 0.137 nan 8.270 nan 0.000 0.431 134 R N 0.130 120.625 120.500 -0.010 0.000 2.120 134 R HA -0.099 4.243 4.340 0.003 0.000 0.234 134 R C 2.414 178.706 176.300 -0.014 0.000 1.123 134 R CA 1.294 57.388 56.100 -0.011 0.000 0.975 134 R CB -0.312 29.984 30.300 -0.007 0.000 0.866 134 R HN 0.292 nan 8.270 nan 0.000 0.446 135 L N 0.261 121.474 121.223 -0.016 0.000 2.056 135 L HA -0.126 4.216 4.340 0.003 0.000 0.207 135 L C 2.367 179.225 176.870 -0.020 0.000 1.078 135 L CA 1.246 56.073 54.840 -0.022 0.000 0.749 135 L CB -0.271 41.772 42.059 -0.027 0.000 0.901 135 L HN 0.118 nan 8.230 nan 0.000 0.433 136 R N 0.285 120.776 120.500 -0.016 0.000 2.249 136 R HA -0.022 4.320 4.340 0.003 0.000 0.230 136 R C 1.115 177.409 176.300 -0.011 0.000 1.121 136 R CA 0.428 56.521 56.100 -0.013 0.000 0.997 136 R CB -0.586 29.708 30.300 -0.010 0.000 0.867 136 R HN 0.466 nan 8.270 nan 0.000 0.465 143 E N 1.047 121.252 120.200 0.009 0.000 2.284 143 E HA -0.218 4.134 4.350 0.003 0.000 0.200 143 E C 1.508 178.115 176.600 0.012 0.000 1.008 143 E CA 1.910 58.315 56.400 0.008 0.000 0.829 143 E CB -0.080 29.625 29.700 0.007 0.000 0.744 143 E HN 0.783 nan 8.360 nan 0.000 0.491 144 E N 0.429 120.639 120.200 0.017 0.000 2.016 144 E HA -0.093 4.259 4.350 0.003 0.000 0.190 144 E C 2.108 178.725 176.600 0.028 0.000 0.985 144 E CA 1.055 57.469 56.400 0.024 0.000 0.802 144 E CB -0.204 29.513 29.700 0.028 0.000 0.762 144 E HN 0.031 nan 8.360 nan 0.000 0.448 145 V N 1.212 121.145 119.914 0.031 0.000 2.469 145 V HA -0.244 3.878 4.120 0.003 0.000 0.251 145 V C 2.393 178.490 176.094 0.005 0.000 1.064 145 V CA 1.762 64.082 62.300 0.034 0.000 1.066 145 V CB -0.553 31.293 31.823 0.038 0.000 0.667 145 V HN 0.322 nan 8.190 nan 0.000 0.461 146 I N 0.358 120.928 120.570 -0.000 0.000 2.439 146 I HA -0.130 4.042 4.170 0.003 0.000 0.251 146 I C 2.549 178.658 176.117 -0.013 0.000 1.139 146 I CA 1.196 62.488 61.300 -0.013 0.000 1.438 146 I CB -0.433 37.563 38.000 -0.008 0.000 1.085 146 I HN 0.290 nan 8.210 nan 0.000 0.427 147 A N 0.603 123.423 122.820 -0.000 0.000 2.016 147 A HA -0.111 4.211 4.320 0.003 0.000 0.217 147 A C 2.241 179.829 177.584 0.007 0.000 1.162 147 A CA 1.072 53.111 52.037 0.004 0.000 0.662 147 A CB -0.224 18.783 19.000 0.012 0.000 0.812 147 A HN 0.275 nan 8.150 nan 0.000 0.450 148 K N -0.584 119.823 120.400 0.012 0.000 2.296 148 K HA 0.020 4.342 4.320 0.003 0.000 0.200 148 K C 2.112 178.687 176.600 -0.041 0.000 1.048 148 K CA 0.617 56.919 56.287 0.026 0.000 0.966 148 K CB -0.019 32.531 32.500 0.082 0.000 0.754 148 K HN 0.391 nan 8.250 nan 0.000 0.466 149 R N 0.193 120.641 120.500 -0.087 0.000 2.073 149 R HA -0.007 4.335 4.340 0.003 0.000 0.229 149 R C 2.201 178.452 176.300 -0.082 0.000 1.120 149 R CA 1.084 57.092 56.100 -0.153 0.000 0.967 149 R CB -0.205 30.014 30.300 -0.135 0.000 0.862 149 R HN 0.060 nan 8.270 nan 0.000 0.436 150 M N 0.770 120.345 119.600 -0.042 0.000 2.279 150 M HA -0.026 4.457 4.480 0.003 0.000 0.264 150 M C 1.961 178.259 176.300 -0.003 0.000 1.062 150 M CA 1.411 56.700 55.300 -0.018 0.000 1.099 150 M CB -0.020 32.574 32.600 -0.011 0.000 1.394 150 M HN 0.149 nan 8.290 nan 0.000 0.426 151 A N -0.864 121.958 122.820 0.003 0.000 1.929 151 A HA -0.172 4.150 4.320 0.003 0.000 0.216 151 A C 2.129 179.737 177.584 0.041 0.000 1.176 151 A CA 1.594 53.645 52.037 0.025 0.000 0.628 151 A CB -0.732 18.291 19.000 0.039 0.000 0.816 151 A HN 0.668 nan 8.150 nan 0.000 0.444 152 Q N -0.880 118.938 119.800 0.030 0.000 2.311 152 Q HA 0.046 4.388 4.340 0.003 0.000 0.203 152 Q C 2.013 178.056 176.000 0.072 0.000 0.954 152 Q CA 0.856 56.697 55.803 0.062 0.000 0.885 152 Q CB -0.162 28.580 28.738 0.007 0.000 0.963 152 Q HN 0.637 nan 8.270 nan 0.000 0.471 153 A N -0.369 122.473 122.820 0.037 0.000 1.898 153 A HA -0.053 4.269 4.320 0.003 0.000 0.214 153 A C 2.067 179.695 177.584 0.073 0.000 1.183 153 A CA 0.877 52.947 52.037 0.055 0.000 0.622 153 A CB -0.426 18.587 19.000 0.021 0.000 0.824 153 A HN 0.248 nan 8.150 nan 0.000 0.444 154 V N 0.093 120.033 119.914 0.044 0.000 2.490 154 V HA -0.232 3.890 4.120 0.003 0.000 0.250 154 V C 2.925 179.034 176.094 0.026 0.000 1.061 154 V CA 1.832 64.149 62.300 0.028 0.000 1.064 154 V CB -1.052 30.777 31.823 0.010 0.000 0.670 154 V HN 0.593 nan 8.190 nan 0.000 0.461 155 A N -0.945 121.903 122.820 0.047 0.000 1.970 155 A HA -0.105 4.217 4.320 0.003 0.000 0.216 155 A C 2.252 179.863 177.584 0.046 0.000 1.170 155 A CA 1.071 53.127 52.037 0.033 0.000 0.645 155 A CB -0.267 18.787 19.000 0.091 0.000 0.816 155 A HN 0.474 nan 8.150 nan 0.000 0.447 156 E N -0.024 120.266 120.200 0.150 0.000 2.028 156 E HA -0.140 4.212 4.350 0.003 0.000 0.191 156 E C 2.042 178.801 176.600 0.265 0.000 0.988 156 E CA 1.291 57.853 56.400 0.270 0.000 0.799 156 E CB -0.387 29.523 29.700 0.349 0.000 0.755 156 E HN 0.681 nan 8.360 nan 0.000 0.447 157 M N 0.948 120.687 119.600 0.231 0.000 2.346 157 M HA -0.137 4.345 4.480 0.003 0.000 0.263 157 M C 2.279 178.580 176.300 0.001 0.000 1.064 157 M CA 1.368 56.759 55.300 0.152 0.000 1.083 157 M CB -0.404 32.265 32.600 0.115 0.000 1.399 157 M HN 0.015 nan 8.290 nan 0.000 0.435 158 S N -1.036 114.640 115.700 -0.040 0.000 2.428 158 S HA -0.135 4.337 4.470 0.003 0.000 0.230 158 S C 1.113 175.554 174.600 -0.265 0.000 1.014 158 S CA 0.884 59.007 58.200 -0.129 0.000 0.957 158 S CB -0.734 62.307 63.200 -0.266 0.000 0.784 158 S HN 0.555 nan 8.310 nan 0.000 0.499 159 H N 0.604 119.493 119.070 -0.302 0.000 2.538 159 H HA 0.238 4.796 4.556 0.003 0.000 0.286 159 H C 1.316 176.453 175.328 -0.318 0.000 1.035 159 H CA 0.161 56.031 56.048 -0.297 0.000 1.169 159 H CB -0.581 29.029 29.762 -0.253 0.000 1.417 159 H HN 0.769 nan 8.280 nan 0.000 0.567 160 Y N -0.580 119.395 120.300 -0.541 0.000 2.224 160 Y HA -0.132 4.420 4.550 0.003 0.000 0.289 160 Y C 2.243 178.040 175.900 -0.172 0.000 1.146 160 Y CA 0.875 58.475 58.100 -0.832 0.000 1.182 160 Y CB -0.497 37.498 38.460 -0.776 0.000 0.983 160 Y HN 0.134 nan 8.280 nan 0.000 0.524 161 A N 0.898 122.910 122.820 -1.346 0.000 2.178 161 A HA -0.132 4.190 4.320 0.003 0.000 0.218 161 A C 1.836 179.243 177.584 -0.295 0.000 1.157 161 A CA 1.326 52.839 52.037 -0.874 0.000 0.689 161 A CB -0.742 17.733 19.000 -0.876 0.000 0.787 161 A HN 0.705 nan 8.150 nan 0.000 0.465 162 E N -1.531 118.588 120.200 -0.136 0.000 2.511 162 E HA -0.003 4.349 4.350 0.003 0.000 0.196 162 E C -0.700 175.794 176.600 -0.177 0.000 1.066 162 E CA 0.019 56.352 56.400 -0.112 0.000 0.871 162 E CB 0.003 29.651 29.700 -0.087 0.000 0.863 162 E HN 0.752 nan 8.360 nan 0.000 0.520 163 Y N 0.431 120.711 120.300 -0.034 0.000 2.419 163 Y HA 0.100 4.652 4.550 0.003 0.000 0.328 163 Y C 1.222 177.141 175.900 0.031 0.000 1.162 163 Y CA -1.095 57.048 58.100 0.072 0.000 1.174 163 Y CB 0.880 39.473 38.460 0.221 0.000 1.228 163 Y HN -0.161 nan 8.280 nan 0.000 0.473 164 D N 0.526 121.019 120.400 0.155 0.000 2.149 164 D HA -0.118 4.524 4.640 0.003 0.000 0.201 164 D C -0.413 175.798 176.300 -0.149 0.000 0.972 164 D CA 1.671 55.648 54.000 -0.040 0.000 0.835 164 D CB 0.084 40.850 40.800 -0.058 0.000 0.966 164 D HN 0.390 nan 8.370 nan 0.000 0.476 165 Y N -0.619 119.797 120.300 0.193 0.000 2.524 165 Y HA 0.497 5.049 4.550 0.003 0.000 0.344 165 Y C -0.391 175.638 175.900 0.214 0.000 1.012 165 Y CA -1.227 56.977 58.100 0.174 0.000 1.068 165 Y CB 1.980 40.532 38.460 0.154 0.000 1.249 165 Y HN -0.266 nan 8.280 nan 0.000 0.468 166 L N 3.539 124.965 121.223 0.338 0.000 2.406 166 L HA 0.675 5.017 4.340 0.003 0.000 0.272 166 L C -1.735 175.251 176.870 0.194 0.000 0.980 166 L CA -0.399 54.604 54.840 0.272 0.000 0.831 166 L CB 1.127 43.333 42.059 0.246 0.000 1.253 166 L HN 0.558 nan 8.230 nan 0.000 0.406 167 I N 5.598 126.254 120.570 0.144 0.000 2.406 167 I HA 0.381 4.553 4.170 0.003 0.000 0.290 167 I C -0.675 175.470 176.117 0.046 0.000 0.999 167 I CA -0.972 60.373 61.300 0.075 0.000 1.124 167 I CB 2.071 40.090 38.000 0.032 0.000 1.289 167 I HN 0.258 nan 8.210 nan 0.000 0.441 168 V N 5.660 125.594 119.914 0.032 0.000 2.304 168 V HA 0.113 4.235 4.120 0.003 0.000 0.262 168 V C 0.428 176.523 176.094 0.002 0.000 1.061 168 V CA -0.525 61.785 62.300 0.016 0.000 0.872 168 V CB 0.721 32.551 31.823 0.013 0.000 1.077 168 V HN 0.643 nan 8.190 nan 0.000 0.480 169 N N 3.979 122.676 118.700 -0.006 0.000 2.671 169 N HA -0.006 4.736 4.740 0.003 0.000 0.274 169 N C 0.708 176.228 175.510 0.016 0.000 1.188 169 N CA 0.316 53.360 53.050 -0.009 0.000 1.065 169 N CB 0.300 38.781 38.487 -0.011 0.000 1.415 169 N HN 0.637 nan 8.380 nan 0.000 0.511 170 D N 1.104 121.513 120.400 0.014 0.000 2.232 170 D HA -0.080 4.562 4.640 0.003 0.000 0.220 170 D C -0.690 175.636 176.300 0.043 0.000 0.982 170 D CA 0.617 54.631 54.000 0.023 0.000 0.892 170 D CB 0.204 41.012 40.800 0.014 0.000 1.040 170 D HN 0.559 nan 8.370 nan 0.000 0.463 171 D N -0.474 119.948 120.400 0.037 0.000 2.329 171 D HA 0.060 4.703 4.640 0.003 0.000 0.232 171 D C 0.803 177.148 176.300 0.076 0.000 1.088 171 D CA -0.485 53.551 54.000 0.060 0.000 0.835 171 D CB 0.494 41.315 40.800 0.035 0.000 1.078 171 D HN -0.116 nan 8.370 nan 0.000 0.495 172 F N 3.282 123.222 119.950 -0.016 0.000 2.063 172 F HA -0.258 4.271 4.527 0.004 0.000 0.298 172 F C 1.703 177.489 175.800 -0.022 0.000 1.109 172 F CA 1.855 59.842 58.000 -0.021 0.000 1.212 172 F CB 0.082 39.068 39.000 -0.022 0.000 0.973 172 F HN 0.472 nan 8.300 nan 0.000 0.480 173 D N -0.690 119.742 120.400 0.053 0.000 2.117 173 D HA -0.154 4.488 4.640 0.003 0.000 0.197 173 D C 2.213 178.441 176.300 -0.121 0.000 0.987 173 D CA 2.104 56.072 54.000 -0.053 0.000 0.829 173 D CB -0.506 40.323 40.800 0.048 0.000 0.961 173 D HN 0.325 nan 8.370 nan 0.000 0.460 174 T N 1.157 115.670 114.554 -0.068 0.000 2.665 174 T HA -0.172 4.180 4.350 0.003 0.000 0.268 174 T C 2.056 176.692 174.700 -0.106 0.000 1.035 174 T CA 1.693 63.756 62.100 -0.063 0.000 1.151 174 T CB -0.268 68.582 68.868 -0.029 0.000 0.862 174 T HN 0.195 nan 8.240 nan 0.000 0.438 175 A N 0.988 123.715 122.820 -0.155 0.000 1.968 175 A HA 0.088 4.410 4.320 0.003 0.000 0.217 175 A C 2.225 179.656 177.584 -0.256 0.000 1.169 175 A CA 0.991 52.920 52.037 -0.180 0.000 0.638 175 A CB -0.641 18.251 19.000 -0.181 0.000 0.812 175 A HN 0.402 nan 8.150 nan 0.000 0.446 176 L N -0.378 120.607 121.223 -0.397 0.000 2.093 176 L HA -0.057 4.285 4.340 0.003 0.000 0.208 176 L C 2.211 178.951 176.870 -0.217 0.000 1.085 176 L CA 2.706 57.311 54.840 -0.391 0.000 0.755 176 L CB -1.035 40.717 42.059 -0.512 0.000 0.904 176 L HN 0.290 nan 8.230 nan 0.000 0.435 177 T N -0.616 113.841 114.554 -0.163 0.000 2.951 177 T HA -0.092 4.260 4.350 0.003 0.000 0.268 177 T C 1.386 176.036 174.700 -0.083 0.000 1.073 177 T CA 1.162 63.201 62.100 -0.102 0.000 1.134 177 T CB -0.239 68.587 68.868 -0.071 0.000 0.884 177 T HN 0.381 nan 8.240 nan 0.000 0.479 178 D N 1.035 121.383 120.400 -0.087 0.000 2.123 178 D HA 0.041 4.683 4.640 0.003 0.000 0.200 178 D C 2.100 178.356 176.300 -0.073 0.000 0.976 178 D CA 0.524 54.489 54.000 -0.058 0.000 0.831 178 D CB -0.225 40.551 40.800 -0.039 0.000 0.974 178 D HN 0.281 nan 8.370 nan 0.000 0.469 179 L N 0.736 121.901 121.223 -0.097 0.000 1.994 179 L HA -0.173 4.169 4.340 0.003 0.000 0.208 179 L C 2.321 179.132 176.870 -0.098 0.000 1.071 179 L CA 1.296 56.081 54.840 -0.091 0.000 0.745 179 L CB -0.085 41.910 42.059 -0.107 0.000 0.892 179 L HN -0.031 nan 8.230 nan 0.000 0.431 180 K N -1.060 119.275 120.400 -0.108 0.000 2.103 180 K HA -0.185 4.137 4.320 0.003 0.000 0.207 180 K C 1.916 178.475 176.600 -0.068 0.000 1.048 180 K CA 1.933 58.163 56.287 -0.094 0.000 0.930 180 K CB -0.196 32.251 32.500 -0.090 0.000 0.716 180 K HN 0.322 nan 8.250 nan 0.000 0.444 181 T N 1.386 115.904 114.554 -0.061 0.000 2.777 181 T HA -0.062 4.290 4.350 0.003 0.000 0.266 181 T C 1.850 176.522 174.700 -0.047 0.000 1.040 181 T CA 0.979 63.056 62.100 -0.038 0.000 1.141 181 T CB -0.110 68.744 68.868 -0.024 0.000 0.868 181 T HN 0.129 nan 8.240 nan 0.000 0.444 182 I N 0.608 121.117 120.570 -0.103 0.000 2.179 182 I HA -0.130 4.042 4.170 0.003 0.000 0.242 182 I C 2.149 178.216 176.117 -0.083 0.000 1.088 182 I CA 1.334 62.515 61.300 -0.198 0.000 1.357 182 I CB -0.300 37.437 38.000 -0.438 0.000 1.051 182 I HN 0.228 nan 8.210 nan 0.000 0.409 183 I N 0.107 120.632 120.570 -0.076 0.000 2.394 183 I HA -0.258 3.914 4.170 0.003 0.000 0.251 183 I C 2.702 178.837 176.117 0.029 0.000 1.136 183 I CA 1.050 62.327 61.300 -0.038 0.000 1.425 183 I CB -0.366 37.551 38.000 -0.139 0.000 1.079 183 I HN 0.197 nan 8.210 nan 0.000 0.425 184 R N 1.165 121.669 120.500 0.006 0.000 2.090 184 R HA -0.088 4.254 4.340 0.003 0.000 0.228 184 R C 2.353 178.678 176.300 0.042 0.000 1.110 184 R CA 1.314 57.428 56.100 0.023 0.000 0.973 184 R CB -0.111 30.193 30.300 0.007 0.000 0.869 184 R HN 0.314 nan 8.270 nan 0.000 0.440 185 A N 0.894 123.740 122.820 0.042 0.000 1.929 185 A HA -0.084 4.238 4.320 0.003 0.000 0.216 185 A C 1.799 179.433 177.584 0.084 0.000 1.176 185 A CA 1.055 53.128 52.037 0.060 0.000 0.628 185 A CB -0.239 18.803 19.000 0.071 0.000 0.816 185 A HN 0.296 nan 8.150 nan 0.000 0.444 186 E N 0.100 120.367 120.200 0.111 0.000 2.204 186 E HA -0.142 4.210 4.350 0.003 0.000 0.195 186 E C 1.967 178.640 176.600 0.122 0.000 0.990 186 E CA 0.795 57.279 56.400 0.140 0.000 0.821 186 E CB -0.233 29.599 29.700 0.221 0.000 0.750 186 E HN 0.591 nan 8.360 nan 0.000 0.477 187 R N 0.056 120.623 120.500 0.112 0.000 2.275 187 R HA 0.112 4.455 4.340 0.003 0.000 0.199 187 R C 1.959 178.296 176.300 0.062 0.000 0.989 187 R CA 0.179 56.337 56.100 0.097 0.000 1.016 187 R CB 0.078 30.436 30.300 0.097 0.000 0.918 187 R HN 0.103 nan 8.270 nan 0.000 0.473 188 L N 0.447 121.699 121.223 0.048 0.000 2.592 188 L HA 0.115 4.457 4.340 0.003 0.000 0.227 188 L C 0.529 177.407 176.870 0.014 0.000 1.127 188 L CA 0.020 54.870 54.840 0.016 0.000 0.884 188 L CB -0.031 42.036 42.059 0.015 0.000 1.065 188 L HN -0.009 nan 8.230 nan 0.000 0.457 189 R N 0.070 120.591 120.500 0.036 0.000 2.543 189 R HA 0.016 4.358 4.340 0.003 0.000 0.277 189 R C 1.103 177.416 176.300 0.022 0.000 1.074 189 R CA -0.374 55.745 56.100 0.032 0.000 1.076 189 R CB 0.833 31.160 30.300 0.045 0.000 0.993 189 R HN -0.046 nan 8.270 nan 0.000 0.459 190 M N 2.235 121.843 119.600 0.013 0.000 2.151 190 M HA -0.267 4.215 4.480 0.003 0.000 0.256 190 M C 1.843 178.157 176.300 0.024 0.000 1.072 190 M CA 2.138 57.444 55.300 0.009 0.000 1.090 190 M CB -0.571 32.034 32.600 0.008 0.000 1.294 190 M HN 0.632 nan 8.290 nan 0.000 0.415 191 S N -0.598 115.124 115.700 0.037 0.000 2.374 191 S HA -0.212 4.260 4.470 0.003 0.000 0.227 191 S C 1.952 176.589 174.600 0.061 0.000 1.037 191 S CA 1.742 59.973 58.200 0.052 0.000 1.024 191 S CB -0.437 62.808 63.200 0.074 0.000 0.861 191 S HN 0.446 nan 8.310 nan 0.000 0.456 192 R N 1.378 121.919 120.500 0.069 0.000 2.062 192 R HA 0.064 4.406 4.340 0.003 0.000 0.229 192 R C 2.394 178.739 176.300 0.075 0.000 1.128 192 R CA 1.399 57.546 56.100 0.077 0.000 0.960 192 R CB -0.673 29.680 30.300 0.090 0.000 0.855 192 R HN 0.286 nan 8.270 nan 0.000 0.432 193 Q N 0.576 120.404 119.800 0.046 0.000 2.084 193 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 193 Q C 1.983 178.016 176.000 0.055 0.000 0.978 193 Q CA 1.528 57.341 55.803 0.016 0.000 0.844 193 Q CB -0.158 28.526 28.738 -0.089 0.000 0.898 193 Q HN 0.368 nan 8.270 nan 0.000 0.426 194 K N 0.600 121.026 120.400 0.043 0.000 2.059 194 K HA -0.246 4.076 4.320 0.003 0.000 0.212 194 K C 2.249 178.895 176.600 0.077 0.000 1.050 194 K CA 1.796 58.114 56.287 0.053 0.000 0.927 194 K CB -0.036 32.488 32.500 0.038 0.000 0.714 194 K HN 0.192 nan 8.250 nan 0.000 0.447 195 Q N 0.113 119.957 119.800 0.074 0.000 1.942 195 Q HA -0.082 4.260 4.340 0.003 0.000 0.203 195 Q C 1.950 178.002 176.000 0.087 0.000 0.987 195 Q CA 1.496 57.340 55.803 0.068 0.000 0.844 195 Q CB -0.032 28.739 28.738 0.055 0.000 0.911 195 Q HN 0.181 nan 8.270 nan 0.000 0.423 196 R N -0.233 120.340 120.500 0.122 0.000 2.303 196 R HA -0.121 4.221 4.340 0.003 0.000 0.225 196 R C 0.465 176.821 176.300 0.093 0.000 1.114 196 R CA 0.888 57.061 56.100 0.122 0.000 1.007 196 R CB -0.090 30.311 30.300 0.168 0.000 0.861 196 R HN 0.367 nan 8.270 nan 0.000 0.471 197 H N -0.790 118.291 119.070 0.018 0.000 2.567 197 H HA 0.152 4.710 4.556 0.003 0.000 0.267 197 H C -0.591 174.744 175.328 0.012 0.000 1.148 197 H CA -0.709 55.348 56.048 0.015 0.000 1.031 197 H CB 0.168 29.940 29.762 0.018 0.000 1.691 197 H HN 0.000 nan 8.280 nan 0.000 0.588 198 D N 1.340 121.793 120.400 0.088 0.000 2.458 198 D HA 0.199 4.841 4.640 0.003 0.000 0.243 198 D C 0.470 176.787 176.300 0.028 0.000 1.146 198 D CA 0.970 55.001 54.000 0.053 0.000 0.877 198 D CB 0.448 41.269 40.800 0.036 0.000 1.176 198 D HN 0.495 nan 8.370 nan 0.000 0.461 199 A N 3.492 126.328 122.820 0.028 0.000 2.917 199 A HA -0.159 4.163 4.320 0.003 0.000 0.286 199 A C 0.480 178.073 177.584 0.015 0.000 1.435 199 A CA 0.989 53.035 52.037 0.016 0.000 0.737 199 A CB -1.746 17.257 19.000 0.004 0.000 1.049 199 A HN 0.622 nan 8.150 nan 0.000 0.483 200 L N -2.570 118.673 121.223 0.033 0.000 3.174 200 L HA 0.244 4.587 4.340 0.003 0.000 0.313 200 L C 1.862 178.760 176.870 0.047 0.000 1.021 200 L CA 0.566 55.430 54.840 0.039 0.000 1.269 200 L CB -0.067 42.030 42.059 0.063 0.000 2.173 200 L HN 0.450 nan 8.230 nan 0.000 0.591 201 I N -0.364 120.237 120.570 0.052 0.000 2.716 201 I HA -0.060 4.112 4.170 0.003 0.000 0.259 201 I C 2.149 178.283 176.117 0.028 0.000 1.172 201 I CA 0.788 62.113 61.300 0.042 0.000 1.478 201 I CB 0.175 38.202 38.000 0.046 0.000 1.104 201 I HN 0.102 nan 8.210 nan 0.000 0.439 202 S N 0.303 116.018 115.700 0.025 0.000 2.425 202 S HA -0.006 4.466 4.470 0.003 0.000 0.225 202 S C 1.986 176.595 174.600 0.015 0.000 1.024 202 S CA 0.653 58.864 58.200 0.018 0.000 0.951 202 S CB 0.069 63.278 63.200 0.015 0.000 0.796 202 S HN 0.236 nan 8.310 nan 0.000 0.498 203 K N 1.176 121.586 120.400 0.016 0.000 2.103 203 K HA 0.149 4.471 4.320 0.003 0.000 0.204 203 K C 1.010 177.619 176.600 0.014 0.000 1.052 203 K CA 0.353 56.648 56.287 0.013 0.000 0.945 203 K CB -0.502 32.005 32.500 0.012 0.000 0.722 203 K HN 0.341 nan 8.250 nan 0.000 0.443 204 L N 0.000 121.234 121.223 0.019 0.000 2.949 204 L HA 0.000 4.342 4.340 0.003 0.000 0.249 204 L CA 0.000 54.851 54.840 0.018 0.000 0.813 204 L CB 0.000 42.073 42.059 0.023 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502