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 2gud_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 L N 3.895 125.124 121.223 0.010 0.000 2.367 2 L HA 0.601 4.942 4.340 0.001 0.000 0.275 2 L C 0.697 177.576 176.870 0.016 0.000 1.129 2 L CA 0.409 55.261 54.840 0.020 0.000 0.839 2 L CB 1.482 43.557 42.059 0.028 0.000 1.133 2 L HN 0.791 nan 8.230 nan 0.000 0.453 3 T N 1.558 116.132 114.554 0.033 0.000 2.671 3 T HA 0.544 4.895 4.350 0.001 0.000 0.300 3 T C -1.670 173.111 174.700 0.135 0.000 1.238 3 T CA -0.580 61.555 62.100 0.059 0.000 1.020 3 T CB 1.271 70.141 68.868 0.002 0.000 1.503 3 T HN 0.825 nan 8.240 nan 0.000 0.497 4 H N -0.714 118.327 119.070 -0.048 0.000 3.016 4 H HA 0.856 5.413 4.556 0.001 0.000 0.362 4 H C -1.064 174.225 175.328 -0.065 0.000 1.233 4 H CA -1.120 54.902 56.048 -0.043 0.000 1.124 4 H CB 1.433 31.164 29.762 -0.052 0.000 1.850 4 H HN 0.511 nan 8.280 nan 0.000 0.549 5 R N 1.443 121.880 120.500 -0.106 0.000 2.604 5 R HA 0.305 4.646 4.340 0.001 0.000 0.281 5 R C -1.330 174.811 176.300 -0.266 0.000 1.020 5 R CA -1.090 54.827 56.100 -0.306 0.000 0.899 5 R CB 2.792 32.881 30.300 -0.351 0.000 1.205 5 R HN 0.674 nan 8.270 nan 0.000 0.450 6 K N 3.040 123.205 120.400 -0.392 0.000 2.156 6 K HA 0.424 4.745 4.320 0.001 0.000 0.271 6 K C -1.320 174.991 176.600 -0.482 0.000 0.995 6 K CA -0.262 55.877 56.287 -0.247 0.000 0.890 6 K CB 0.714 33.130 32.500 -0.141 0.000 1.073 6 K HN 0.292 nan 8.250 nan 0.000 0.454 7 F N 1.754 121.690 119.950 -0.023 0.000 2.551 7 F HA 0.600 5.128 4.527 0.002 0.000 0.316 7 F C 0.750 176.546 175.800 -0.007 0.000 1.089 7 F CA 0.099 58.091 58.000 -0.015 0.000 0.915 7 F CB 2.305 41.301 39.000 -0.008 0.000 1.186 7 F HN 0.849 nan 8.300 nan 0.000 0.456 8 G N 0.790 109.681 108.800 0.152 0.000 2.447 8 G HA2 0.342 4.303 3.960 0.001 0.000 0.220 8 G HA3 0.342 4.303 3.960 0.001 0.000 0.220 8 G C -0.368 174.561 174.900 0.049 0.000 1.261 8 G CA -0.542 44.616 45.100 0.097 0.000 1.000 8 G HN 1.146 nan 8.290 nan 0.000 0.515 9 G N -1.608 107.218 108.800 0.042 0.000 2.671 9 G HA2 0.676 4.637 3.960 0.001 0.000 0.275 9 G HA3 0.676 4.637 3.960 0.001 0.000 0.275 9 G C 1.284 176.195 174.900 0.020 0.000 1.368 9 G CA 1.104 46.219 45.100 0.026 0.000 1.044 9 G HN 1.998 nan 8.290 nan 0.000 0.543 10 S N -1.475 114.234 115.700 0.015 0.000 2.556 10 S HA 0.325 4.796 4.470 0.001 0.000 0.216 10 S C 1.167 175.777 174.600 0.017 0.000 0.970 10 S CA 0.321 58.528 58.200 0.011 0.000 0.912 10 S CB 0.095 63.299 63.200 0.006 0.000 0.790 10 S HN 0.845 nan 8.310 nan 0.000 0.504 11 G N 0.286 109.102 108.800 0.025 0.000 2.563 11 G HA2 0.574 4.535 3.960 0.001 0.000 0.283 11 G HA3 0.574 4.535 3.960 0.001 0.000 0.283 11 G C 0.523 175.448 174.900 0.042 0.000 1.309 11 G CA -0.148 44.971 45.100 0.031 0.000 1.022 11 G HN 1.285 nan 8.290 nan 0.000 0.501 12 G N -1.632 107.197 108.800 0.048 0.000 2.760 12 G HA2 0.149 4.110 3.960 0.001 0.000 0.246 12 G HA3 0.149 4.110 3.960 0.001 0.000 0.246 12 G C -0.051 174.888 174.900 0.065 0.000 1.359 12 G CA 0.151 45.291 45.100 0.066 0.000 0.861 12 G HN 1.350 nan 8.290 nan 0.000 0.541 13 S N 0.982 116.736 115.700 0.090 0.000 2.501 13 S HA 0.775 5.246 4.470 0.001 0.000 0.301 13 S C -1.864 172.806 174.600 0.117 0.000 1.096 13 S CA -0.702 57.551 58.200 0.088 0.000 1.063 13 S CB 1.199 64.454 63.200 0.092 0.000 1.042 13 S HN 0.748 nan 8.310 nan 0.000 0.494 14 P HA 0.386 nan 4.420 nan 0.000 0.271 14 P C -0.990 176.379 177.300 0.116 0.000 1.218 14 P CA -0.176 62.931 63.100 0.012 0.000 0.780 14 P CB 0.118 31.809 31.700 -0.016 0.000 0.901 15 F N -1.816 118.151 119.950 0.028 0.000 2.613 15 F HA 0.747 5.274 4.527 0.001 0.000 0.314 15 F C -0.773 175.037 175.800 0.016 0.000 1.075 15 F CA -1.044 56.973 58.000 0.028 0.000 0.945 15 F CB 1.042 40.060 39.000 0.030 0.000 1.310 15 F HN 0.097 nan 8.300 nan 0.000 0.467 16 S N 0.136 115.990 115.700 0.256 0.000 2.501 16 S HA 0.510 4.981 4.470 0.001 0.000 0.301 16 S C 0.796 175.556 174.600 0.268 0.000 1.096 16 S CA -0.296 57.985 58.200 0.135 0.000 1.063 16 S CB 1.544 64.761 63.200 0.028 0.000 1.042 16 S HN 1.146 nan 8.310 nan 0.000 0.494 17 G N 0.798 109.711 108.800 0.188 0.000 2.509 17 G HA2 0.005 3.966 3.960 0.001 0.000 0.218 17 G HA3 0.005 3.966 3.960 0.001 0.000 0.218 17 G C 0.261 175.223 174.900 0.103 0.000 1.124 17 G CA 0.433 45.632 45.100 0.164 0.000 0.776 17 G HN 0.472 nan 8.290 nan 0.000 0.547 18 L N 0.879 122.140 121.223 0.063 0.000 2.257 18 L HA 0.591 4.932 4.340 0.001 0.000 0.290 18 L C 0.692 177.642 176.870 0.133 0.000 1.044 18 L CA -0.023 54.852 54.840 0.058 0.000 0.810 18 L CB 1.801 43.831 42.059 -0.049 0.000 1.193 18 L HN -0.071 nan 8.230 nan 0.000 0.425 19 S N 1.356 117.196 115.700 0.234 0.000 2.564 19 S HA 0.278 4.749 4.470 0.001 0.000 0.231 19 S C 0.152 174.994 174.600 0.404 0.000 1.067 19 S CA 0.337 58.724 58.200 0.311 0.000 0.908 19 S CB 0.227 63.533 63.200 0.177 0.000 0.809 19 S HN 0.776 nan 8.310 nan 0.000 0.491 20 S N 0.646 116.535 115.700 0.315 0.000 2.565 20 S HA 0.740 5.211 4.470 0.001 0.000 0.269 20 S C -1.775 172.923 174.600 0.163 0.000 1.153 20 S CA -0.853 57.459 58.200 0.186 0.000 0.835 20 S CB 1.390 64.644 63.200 0.089 0.000 1.122 20 S HN 0.038 nan 8.310 nan 0.000 0.462 21 I N 1.144 121.751 120.570 0.062 0.000 2.619 21 I HA 0.816 4.987 4.170 0.001 0.000 0.292 21 I C -0.003 176.076 176.117 -0.064 0.000 1.100 21 I CA -0.540 60.756 61.300 -0.007 0.000 1.043 21 I CB 1.442 39.388 38.000 -0.091 0.000 1.239 21 I HN 1.153 nan 8.210 nan 0.000 0.420 22 A N 5.330 128.173 122.820 0.037 0.000 2.532 22 A HA 0.959 5.280 4.320 0.001 0.000 0.290 22 A C -0.995 176.689 177.584 0.165 0.000 1.143 22 A CA -0.550 51.575 52.037 0.146 0.000 0.728 22 A CB 2.284 21.349 19.000 0.109 0.000 1.317 22 A HN 0.678 nan 8.150 nan 0.000 0.414 23 V N -2.126 117.880 119.914 0.153 0.000 3.078 23 V HA 0.796 4.917 4.120 0.001 0.000 0.311 23 V C -0.734 175.351 176.094 -0.015 0.000 1.138 23 V CA -1.125 61.221 62.300 0.077 0.000 1.007 23 V CB 1.815 33.719 31.823 0.134 0.000 1.045 23 V HN 0.913 nan 8.190 nan 0.000 0.432 24 R N 1.798 122.306 120.500 0.014 0.000 2.407 24 R HA 0.818 5.159 4.340 0.001 0.000 0.303 24 R C -0.428 175.894 176.300 0.036 0.000 0.981 24 R CA -0.111 56.001 56.100 0.021 0.000 0.905 24 R CB 1.874 32.221 30.300 0.078 0.000 1.099 24 R HN 1.123 nan 8.270 nan 0.000 0.459 25 S N 0.184 115.896 115.700 0.019 0.000 2.556 25 S HA 0.792 5.263 4.470 0.001 0.000 0.271 25 S C -0.275 174.343 174.600 0.030 0.000 1.135 25 S CA -0.456 57.772 58.200 0.046 0.000 0.858 25 S CB 2.432 65.674 63.200 0.071 0.000 1.114 25 S HN 0.690 nan 8.310 nan 0.000 0.468 26 G N 0.766 109.571 108.800 0.008 0.000 3.341 26 G HA2 0.382 4.343 3.960 0.001 0.000 0.186 26 G HA3 0.382 4.343 3.960 0.001 0.000 0.186 26 G C 0.600 175.449 174.900 -0.084 0.000 1.430 26 G CA 0.176 45.254 45.100 -0.038 0.000 0.961 26 G HN 0.708 nan 8.290 nan 0.000 0.767 27 S N -0.081 115.489 115.700 -0.216 0.000 2.453 27 S HA 0.250 4.721 4.470 0.001 0.000 0.231 27 S C 0.125 174.579 174.600 -0.243 0.000 1.005 27 S CA 0.980 58.998 58.200 -0.303 0.000 0.949 27 S CB -0.239 62.648 63.200 -0.522 0.000 0.774 27 S HN 0.335 nan 8.310 nan 0.000 0.510 28 Y N -0.384 119.850 120.300 -0.110 0.000 2.693 28 Y HA 0.542 5.093 4.550 0.002 0.000 0.331 28 Y C -0.056 175.819 175.900 -0.042 0.000 1.092 28 Y CA -1.971 56.064 58.100 -0.108 0.000 1.131 28 Y CB 0.147 38.429 38.460 -0.297 0.000 1.318 28 Y HN -0.164 nan 8.280 nan 0.000 0.510 29 L N 1.746 123.085 121.223 0.193 0.000 2.325 29 L HA 0.186 4.527 4.340 0.001 0.000 0.284 29 L C -0.085 176.881 176.870 0.159 0.000 1.089 29 L CA 0.112 55.041 54.840 0.148 0.000 0.836 29 L CB 0.446 42.589 42.059 0.141 0.000 1.184 29 L HN 0.706 nan 8.230 nan 0.000 0.444 30 D N 2.160 122.662 120.400 0.170 0.000 2.183 30 D HA 0.081 4.722 4.640 0.001 0.000 0.203 30 D C 0.563 176.947 176.300 0.139 0.000 0.969 30 D CA 0.970 55.114 54.000 0.240 0.000 0.842 30 D CB 0.344 41.276 40.800 0.220 0.000 0.957 30 D HN 0.638 nan 8.370 nan 0.000 0.484 31 A N -0.423 122.432 122.820 0.058 0.000 2.608 31 A HA 0.608 4.929 4.320 0.001 0.000 0.292 31 A C -1.778 175.788 177.584 -0.030 0.000 1.066 31 A CA -0.654 51.341 52.037 -0.070 0.000 0.676 31 A CB 1.027 19.826 19.000 -0.334 0.000 1.277 31 A HN 0.092 nan 8.150 nan 0.000 0.413 32 I N 0.814 121.364 120.570 -0.034 0.000 2.569 32 I HA 0.696 4.867 4.170 0.001 0.000 0.296 32 I C -1.689 174.433 176.117 0.008 0.000 1.028 32 I CA -1.272 60.052 61.300 0.040 0.000 1.082 32 I CB 1.579 39.643 38.000 0.106 0.000 1.264 32 I HN 0.503 nan 8.210 nan 0.000 0.429 33 I N 8.162 128.754 120.570 0.037 0.000 2.382 33 I HA 0.398 4.569 4.170 0.001 0.000 0.285 33 I C -0.587 175.581 176.117 0.085 0.000 1.007 33 I CA 0.008 61.327 61.300 0.032 0.000 1.142 33 I CB 1.343 39.368 38.000 0.042 0.000 1.289 33 I HN 0.301 nan 8.210 nan 0.000 0.453 34 I N 5.661 126.303 120.570 0.121 0.000 2.355 34 I HA 0.320 4.491 4.170 0.001 0.000 0.288 34 I C -0.375 175.814 176.117 0.121 0.000 0.999 34 I CA -0.543 60.842 61.300 0.142 0.000 1.163 34 I CB 1.217 39.326 38.000 0.183 0.000 1.316 34 I HN 0.548 nan 8.210 nan 0.000 0.454 35 D N 5.292 125.760 120.400 0.115 0.000 2.751 35 D HA -0.209 4.432 4.640 0.001 0.000 0.233 35 D C 1.127 177.467 176.300 0.067 0.000 1.149 35 D CA 1.647 55.705 54.000 0.096 0.000 0.682 35 D CB -1.135 39.723 40.800 0.097 0.000 1.068 35 D HN 1.130 nan 8.370 nan 0.000 0.429 36 G N -2.519 106.316 108.800 0.059 0.000 2.241 36 G HA2 -0.318 3.643 3.960 0.001 0.000 0.244 36 G HA3 -0.318 3.643 3.960 0.001 0.000 0.244 36 G C 0.361 175.275 174.900 0.023 0.000 0.998 36 G CA 0.135 45.260 45.100 0.041 0.000 0.621 36 G HN 0.666 nan 8.290 nan 0.000 0.519 37 V N 1.663 121.582 119.914 0.007 0.000 2.432 37 V HA 0.493 4.614 4.120 0.001 0.000 0.271 37 V C 0.541 176.496 176.094 -0.232 0.000 1.046 37 V CA -0.430 61.822 62.300 -0.080 0.000 0.945 37 V CB 1.200 32.997 31.823 -0.043 0.000 0.992 37 V HN 0.489 nan 8.190 nan 0.000 0.471 38 H N 4.906 123.777 119.070 -0.332 0.000 2.646 38 H HA 0.377 4.934 4.556 0.001 0.000 0.325 38 H C -0.500 174.502 175.328 -0.544 0.000 1.075 38 H CA -0.194 55.675 56.048 -0.300 0.000 1.421 38 H CB 0.401 30.081 29.762 -0.137 0.000 1.461 38 H HN 0.716 nan 8.280 nan 0.000 0.525 39 H N 4.018 122.931 119.070 -0.263 0.000 2.906 39 H HA 0.446 5.003 4.556 0.001 0.000 0.324 39 H C 0.336 175.526 175.328 -0.230 0.000 0.973 39 H CA 0.027 56.002 56.048 -0.121 0.000 1.321 39 H CB 1.262 30.998 29.762 -0.042 0.000 1.535 39 H HN 1.070 nan 8.280 nan 0.000 0.518 40 G N 1.529 110.338 108.800 0.015 0.000 2.293 40 G HA2 0.139 4.100 3.960 0.001 0.000 0.282 40 G HA3 0.139 4.100 3.960 0.001 0.000 0.282 40 G C -0.209 174.803 174.900 0.187 0.000 1.299 40 G CA -0.406 44.715 45.100 0.035 0.000 1.018 40 G HN 0.762 nan 8.290 nan 0.000 0.478 41 G N -1.348 107.538 108.800 0.144 0.000 2.531 41 G HA2 0.629 4.590 3.960 0.001 0.000 0.281 41 G HA3 0.629 4.590 3.960 0.001 0.000 0.281 41 G C 1.190 176.221 174.900 0.219 0.000 1.382 41 G CA 1.166 46.349 45.100 0.137 0.000 1.045 41 G HN 1.916 nan 8.290 nan 0.000 0.533 42 S N -1.524 114.242 115.700 0.111 0.000 2.539 42 S HA 0.357 4.827 4.470 0.001 0.000 0.221 42 S C 1.130 175.780 174.600 0.083 0.000 0.987 42 S CA 0.295 58.547 58.200 0.087 0.000 0.929 42 S CB 0.199 63.408 63.200 0.016 0.000 0.832 42 S HN 0.861 nan 8.310 nan 0.000 0.492 43 G N 0.617 109.481 108.800 0.106 0.000 2.588 43 G HA2 0.532 4.493 3.960 0.001 0.000 0.278 43 G HA3 0.532 4.493 3.960 0.001 0.000 0.278 43 G C 0.723 175.683 174.900 0.100 0.000 1.307 43 G CA -0.030 45.135 45.100 0.108 0.000 1.016 43 G HN 1.238 nan 8.290 nan 0.000 0.503 44 G N -0.432 108.411 108.800 0.073 0.000 2.645 44 G HA2 -0.194 3.767 3.960 0.001 0.000 0.246 44 G HA3 -0.194 3.767 3.960 0.001 0.000 0.246 44 G C -0.311 174.609 174.900 0.034 0.000 1.322 44 G CA 0.072 45.199 45.100 0.046 0.000 0.898 44 G HN 0.932 nan 8.290 nan 0.000 0.573 45 N N -0.683 118.029 118.700 0.018 0.000 2.269 45 N HA 0.517 5.257 4.740 0.001 0.000 0.304 45 N C -0.718 174.781 175.510 -0.018 0.000 1.072 45 N CA -0.675 52.378 53.050 0.005 0.000 0.802 45 N CB 2.088 40.576 38.487 0.001 0.000 1.348 45 N HN 0.648 nan 8.380 nan 0.000 0.484 46 L N 1.969 123.184 121.223 -0.014 0.000 2.319 46 L HA 0.231 4.572 4.340 0.001 0.000 0.280 46 L C 0.749 177.566 176.870 -0.088 0.000 1.099 46 L CA -0.034 54.788 54.840 -0.030 0.000 0.828 46 L CB 0.212 42.277 42.059 0.009 0.000 1.150 46 L HN 0.646 nan 8.230 nan 0.000 0.442 47 S N 5.378 120.960 115.700 -0.197 0.000 2.600 47 S HA 0.533 5.004 4.470 0.001 0.000 0.265 47 S C -2.297 172.256 174.600 -0.077 0.000 1.325 47 S CA -0.985 57.026 58.200 -0.314 0.000 1.002 47 S CB 0.072 62.783 63.200 -0.815 0.000 0.921 47 S HN 0.614 nan 8.310 nan 0.000 0.554 48 P HA 0.193 nan 4.420 nan 0.000 0.269 48 P C -0.488 176.909 177.300 0.163 0.000 1.217 48 P CA -0.165 62.981 63.100 0.076 0.000 0.783 48 P CB 0.100 31.859 31.700 0.100 0.000 0.898 49 T N 1.989 116.616 114.554 0.121 0.000 2.817 49 T HA 0.286 4.637 4.350 0.001 0.000 0.293 49 T C -0.399 174.373 174.700 0.121 0.000 0.964 49 T CA 0.080 62.254 62.100 0.123 0.000 1.085 49 T CB -0.246 68.653 68.868 0.053 0.000 0.921 49 T HN 0.144 nan 8.240 nan 0.000 0.502 50 F N 3.430 123.364 119.950 -0.026 0.000 2.391 50 F HA 0.376 4.903 4.527 0.001 0.000 0.359 50 F C 0.309 175.948 175.800 -0.268 0.000 1.122 50 F CA -0.467 57.454 58.000 -0.132 0.000 1.120 50 F CB 0.672 39.528 39.000 -0.240 0.000 1.142 50 F HN 0.383 nan 8.300 nan 0.000 0.483 51 T N 7.237 121.491 114.554 -0.500 0.000 2.758 51 T HA 0.358 4.709 4.350 0.001 0.000 0.285 51 T C -0.563 173.916 174.700 -0.368 0.000 0.981 51 T CA -0.254 61.676 62.100 -0.284 0.000 0.965 51 T CB 0.197 68.976 68.868 -0.149 0.000 0.927 51 T HN 0.217 nan 8.240 nan 0.000 0.448 52 F N 2.272 122.277 119.950 0.092 0.000 2.538 52 F HA 0.431 4.959 4.527 0.001 0.000 0.371 52 F C 1.516 177.346 175.800 0.051 0.000 1.087 52 F CA -0.172 57.910 58.000 0.138 0.000 1.250 52 F CB 0.278 39.390 39.000 0.186 0.000 1.110 52 F HN 0.649 nan 8.300 nan 0.000 0.570 53 G N 1.145 110.061 108.800 0.194 0.000 2.621 53 G HA2 0.254 4.215 3.960 0.001 0.000 0.271 53 G HA3 0.254 4.215 3.960 0.001 0.000 0.271 53 G C -0.290 174.706 174.900 0.160 0.000 1.236 53 G CA -0.713 44.462 45.100 0.125 0.000 0.958 53 G HN 0.674 nan 8.290 nan 0.000 0.512 54 S N -0.928 114.840 115.700 0.113 0.000 2.544 54 S HA 0.377 4.848 4.470 0.001 0.000 0.290 54 S C 1.607 176.277 174.600 0.116 0.000 1.276 54 S CA 0.979 59.247 58.200 0.114 0.000 1.075 54 S CB -0.179 63.074 63.200 0.088 0.000 0.849 54 S HN 2.315 nan 8.310 nan 0.000 0.494 55 G N 3.000 111.880 108.800 0.134 0.000 2.166 55 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 55 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 55 G C -0.107 174.890 174.900 0.162 0.000 0.986 55 G CA 0.626 45.818 45.100 0.153 0.000 0.683 55 G HN 0.872 nan 8.290 nan 0.000 0.527 56 E N -0.120 120.176 120.200 0.161 0.000 2.216 56 E HA 0.666 5.017 4.350 0.001 0.000 0.279 56 E C -0.098 176.594 176.600 0.154 0.000 0.997 56 E CA -1.165 55.304 56.400 0.116 0.000 0.817 56 E CB 0.630 30.491 29.700 0.269 0.000 1.096 56 E HN 0.591 nan 8.360 nan 0.000 0.393 57 Y N 0.920 121.275 120.300 0.092 0.000 2.609 57 Y HA 0.459 5.010 4.550 0.002 0.000 0.336 57 Y C -0.817 175.077 175.900 -0.009 0.000 1.129 57 Y CA -1.358 56.660 58.100 -0.136 0.000 1.040 57 Y CB 0.393 38.763 38.460 -0.151 0.000 1.310 57 Y HN 0.288 nan 8.280 nan 0.000 0.460 58 I N 2.337 122.925 120.570 0.030 0.000 2.587 58 I HA 0.052 4.223 4.170 0.001 0.000 0.284 58 I C 0.954 177.166 176.117 0.158 0.000 1.134 58 I CA 0.513 61.809 61.300 -0.006 0.000 1.410 58 I CB 1.362 39.191 38.000 -0.285 0.000 1.392 58 I HN 0.887 nan 8.210 nan 0.000 0.545 59 S N 5.321 121.104 115.700 0.138 0.000 2.506 59 S HA 0.160 4.631 4.470 0.001 0.000 0.219 59 S C 0.157 174.820 174.600 0.104 0.000 1.031 59 S CA -0.137 58.164 58.200 0.169 0.000 0.911 59 S CB -0.052 63.227 63.200 0.131 0.000 0.812 59 S HN 0.870 nan 8.310 nan 0.000 0.497 60 N N -0.067 118.684 118.700 0.085 0.000 2.405 60 N HA 0.600 5.341 4.740 0.001 0.000 0.274 60 N C -1.217 174.343 175.510 0.084 0.000 1.170 60 N CA -0.810 52.276 53.050 0.060 0.000 0.848 60 N CB 1.593 40.116 38.487 0.060 0.000 1.629 60 N HN 0.240 nan 8.380 nan 0.000 0.481 61 M N 0.745 120.372 119.600 0.044 0.000 2.413 61 M HA 0.466 4.946 4.480 0.001 0.000 0.287 61 M C -1.943 174.383 176.300 0.042 0.000 1.186 61 M CA -0.110 55.241 55.300 0.086 0.000 0.927 61 M CB 2.615 35.249 32.600 0.058 0.000 1.715 61 M HN 0.682 nan 8.290 nan 0.000 0.478 62 T N 4.846 119.439 114.554 0.065 0.000 2.812 62 T HA 0.662 5.012 4.350 0.001 0.000 0.282 62 T C -0.887 173.845 174.700 0.053 0.000 0.990 62 T CA -0.408 61.714 62.100 0.036 0.000 0.960 62 T CB 0.911 69.793 68.868 0.022 0.000 0.948 62 T HN 0.500 nan 8.240 nan 0.000 0.438 63 I N 3.115 123.708 120.570 0.037 0.000 2.465 63 I HA 0.454 4.625 4.170 0.001 0.000 0.291 63 I C 0.185 176.323 176.117 0.034 0.000 1.014 63 I CA -0.919 60.410 61.300 0.049 0.000 1.093 63 I CB 1.837 39.863 38.000 0.042 0.000 1.267 63 I HN 0.307 nan 8.210 nan 0.000 0.431 64 R N 4.271 124.797 120.500 0.043 0.000 2.312 64 R HA 0.659 5.000 4.340 0.001 0.000 0.311 64 R C -0.587 175.737 176.300 0.040 0.000 1.004 64 R CA -0.437 55.684 56.100 0.035 0.000 0.902 64 R CB 1.814 32.137 30.300 0.039 0.000 1.073 64 R HN 0.791 nan 8.270 nan 0.000 0.457 65 S N 0.146 115.858 115.700 0.021 0.000 2.596 65 S HA 0.802 5.273 4.470 0.001 0.000 0.270 65 S C -0.286 174.302 174.600 -0.021 0.000 1.155 65 S CA -0.378 57.828 58.200 0.009 0.000 0.827 65 S CB 2.342 65.548 63.200 0.010 0.000 1.130 65 S HN 0.672 nan 8.310 nan 0.000 0.467 66 G N 0.338 109.102 108.800 -0.059 0.000 3.551 66 G HA2 0.355 4.316 3.960 0.001 0.000 0.174 66 G HA3 0.355 4.316 3.960 0.001 0.000 0.174 66 G C -0.511 174.291 174.900 -0.163 0.000 1.280 66 G CA -0.056 44.983 45.100 -0.102 0.000 1.236 66 G HN 0.573 nan 8.290 nan 0.000 0.731 67 D N -0.332 119.881 120.400 -0.313 0.000 2.269 67 D HA 0.166 4.807 4.640 0.001 0.000 0.208 67 D C 0.012 176.042 176.300 -0.450 0.000 0.963 67 D CA 1.060 54.792 54.000 -0.447 0.000 0.864 67 D CB 0.139 40.526 40.800 -0.689 0.000 0.936 67 D HN 0.197 nan 8.370 nan 0.000 0.505 68 Y N -0.594 119.602 120.300 -0.174 0.000 2.693 68 Y HA 0.392 4.942 4.550 0.001 0.000 0.331 68 Y C 0.355 176.179 175.900 -0.126 0.000 1.092 68 Y CA -1.598 56.387 58.100 -0.191 0.000 1.131 68 Y CB 0.714 38.911 38.460 -0.438 0.000 1.318 68 Y HN -0.323 nan 8.280 nan 0.000 0.510 69 I N 1.911 122.551 120.570 0.116 0.000 2.337 69 I HA 0.116 4.286 4.170 0.001 0.000 0.291 69 I C -0.064 176.118 176.117 0.107 0.000 1.046 69 I CA -0.178 61.176 61.300 0.089 0.000 1.324 69 I CB 0.506 38.565 38.000 0.099 0.000 1.409 69 I HN 0.710 nan 8.210 nan 0.000 0.494 70 D N 4.006 124.473 120.400 0.111 0.000 2.183 70 D HA -0.010 4.631 4.640 0.001 0.000 0.205 70 D C 0.708 177.095 176.300 0.145 0.000 0.962 70 D CA 1.115 55.221 54.000 0.178 0.000 0.849 70 D CB 0.355 41.246 40.800 0.152 0.000 0.978 70 D HN 0.469 nan 8.370 nan 0.000 0.488 71 N N -0.252 118.515 118.700 0.112 0.000 2.636 71 N HA 0.309 5.050 4.740 0.001 0.000 0.261 71 N C -2.039 173.536 175.510 0.110 0.000 1.195 71 N CA -0.499 52.611 53.050 0.099 0.000 0.902 71 N CB 1.748 40.270 38.487 0.058 0.000 1.627 71 N HN -0.011 nan 8.380 nan 0.000 0.491 72 I N 0.991 121.644 120.570 0.139 0.000 2.730 72 I HA 0.532 4.703 4.170 0.001 0.000 0.298 72 I C -0.998 175.196 176.117 0.129 0.000 1.089 72 I CA -0.312 61.094 61.300 0.177 0.000 1.041 72 I CB 1.920 40.092 38.000 0.288 0.000 1.235 72 I HN 0.511 nan 8.210 nan 0.000 0.423 73 S N 6.018 121.792 115.700 0.124 0.000 2.541 73 S HA 0.821 5.292 4.470 0.001 0.000 0.271 73 S C -1.322 173.383 174.600 0.176 0.000 1.133 73 S CA -0.465 57.757 58.200 0.036 0.000 0.876 73 S CB 1.427 64.593 63.200 -0.056 0.000 1.105 73 S HN 0.548 nan 8.310 nan 0.000 0.470 74 F N 0.587 120.587 119.950 0.082 0.000 2.662 74 F HA 0.885 5.413 4.527 0.002 0.000 0.312 74 F C -1.027 174.766 175.800 -0.011 0.000 1.113 74 F CA -0.947 57.068 58.000 0.025 0.000 0.951 74 F CB 0.986 39.994 39.000 0.013 0.000 1.344 74 F HN 0.541 nan 8.300 nan 0.000 0.462 75 E N 0.384 120.790 120.200 0.344 0.000 2.317 75 E HA 0.524 4.874 4.350 0.001 0.000 0.270 75 E C -1.021 175.729 176.600 0.251 0.000 0.885 75 E CA -1.116 55.419 56.400 0.224 0.000 0.760 75 E CB 2.604 32.372 29.700 0.114 0.000 1.227 75 E HN 0.856 nan 8.360 nan 0.000 0.434 76 T N -1.248 113.438 114.554 0.221 0.000 2.923 76 T HA 0.144 4.495 4.350 0.001 0.000 0.281 76 T C 1.139 175.839 174.700 0.001 0.000 0.995 76 T CA -0.707 61.480 62.100 0.145 0.000 0.985 76 T CB 0.766 69.797 68.868 0.271 0.000 1.114 76 T HN 0.566 nan 8.240 nan 0.000 0.548 77 N N 0.754 119.323 118.700 -0.219 0.000 2.348 77 N HA -0.142 4.599 4.740 0.001 0.000 0.185 77 N C 1.255 176.694 175.510 -0.118 0.000 1.019 77 N CA 1.030 53.922 53.050 -0.263 0.000 0.880 77 N CB -0.495 37.587 38.487 -0.676 0.000 0.965 77 N HN 0.557 nan 8.380 nan 0.000 0.437 78 M N -0.581 118.988 119.600 -0.052 0.000 2.561 78 M HA 0.205 4.685 4.480 0.001 0.000 0.238 78 M C 1.120 177.448 176.300 0.046 0.000 1.131 78 M CA 0.637 55.943 55.300 0.011 0.000 1.046 78 M CB -0.674 31.953 32.600 0.044 0.000 1.532 78 M HN 0.418 nan 8.290 nan 0.000 0.497 79 G N 1.725 110.558 108.800 0.055 0.000 2.148 79 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 79 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 79 G C 0.179 175.137 174.900 0.098 0.000 0.981 79 G CA -0.035 45.103 45.100 0.063 0.000 0.670 79 G HN 0.450 nan 8.290 nan 0.000 0.528 80 R N -0.359 120.239 120.500 0.164 0.000 2.459 80 R HA 0.622 4.963 4.340 0.001 0.000 0.281 80 R C 0.365 176.794 176.300 0.215 0.000 1.050 80 R CA -0.580 55.660 56.100 0.235 0.000 1.055 80 R CB 0.935 31.467 30.300 0.386 0.000 1.045 80 R HN 0.251 nan 8.270 nan 0.000 0.495 81 R N 1.822 122.413 120.500 0.151 0.000 2.711 81 R HA 0.342 4.683 4.340 0.001 0.000 0.284 81 R C -1.770 174.478 176.300 -0.086 0.000 0.968 81 R CA -0.568 55.522 56.100 -0.017 0.000 0.924 81 R CB 0.897 31.171 30.300 -0.042 0.000 1.162 81 R HN 0.518 nan 8.270 nan 0.000 0.465 82 F N 4.226 123.777 119.950 -0.665 0.000 2.493 82 F HA 0.669 5.196 4.527 0.002 0.000 0.329 82 F C 0.369 175.835 175.800 -0.557 0.000 1.126 82 F CA 0.622 58.175 58.000 -0.745 0.000 0.937 82 F CB 1.688 39.639 39.000 -1.748 0.000 1.146 82 F HN 0.929 nan 8.300 nan 0.000 0.442 83 G N 5.160 113.349 108.800 -1.018 0.000 2.681 83 G HA2 -0.162 3.799 3.960 0.001 0.000 0.220 83 G HA3 -0.162 3.799 3.960 0.001 0.000 0.220 83 G C -3.022 171.483 174.900 -0.657 0.000 1.353 83 G CA -0.974 43.437 45.100 -1.147 0.000 0.872 83 G HN 0.595 nan 8.290 nan 0.000 0.557 84 P HA 0.506 nan 4.420 nan 0.000 0.269 84 P C -0.880 176.024 177.300 -0.660 0.000 1.209 84 P CA 0.244 63.092 63.100 -0.421 0.000 0.776 84 P CB 0.233 31.802 31.700 -0.220 0.000 0.876 85 Y N 0.897 121.086 120.300 -0.184 0.000 2.442 85 Y HA 0.636 5.187 4.550 0.001 0.000 0.344 85 Y C 0.969 176.839 175.900 -0.051 0.000 0.976 85 Y CA 0.153 58.165 58.100 -0.146 0.000 1.040 85 Y CB 2.171 40.514 38.460 -0.195 0.000 1.228 85 Y HN 0.797 nan 8.280 nan 0.000 0.451 86 G N 0.634 109.512 108.800 0.131 0.000 2.342 86 G HA2 0.340 4.301 3.960 0.001 0.000 0.220 86 G HA3 0.340 4.301 3.960 0.001 0.000 0.220 86 G C -0.373 174.549 174.900 0.036 0.000 1.243 86 G CA -0.433 44.720 45.100 0.088 0.000 1.083 86 G HN 1.052 nan 8.290 nan 0.000 0.500 87 G N -1.660 107.162 108.800 0.038 0.000 2.795 87 G HA2 0.688 4.649 3.960 0.001 0.000 0.267 87 G HA3 0.688 4.649 3.960 0.001 0.000 0.267 87 G C 1.130 176.044 174.900 0.023 0.000 1.362 87 G CA 1.084 46.190 45.100 0.009 0.000 1.048 87 G HN 2.017 nan 8.290 nan 0.000 0.547 88 S N -1.393 114.315 115.700 0.014 0.000 2.539 88 S HA 0.348 4.819 4.470 0.001 0.000 0.221 88 S C 1.159 175.776 174.600 0.027 0.000 0.987 88 S CA 0.483 58.691 58.200 0.012 0.000 0.929 88 S CB -0.114 63.084 63.200 -0.003 0.000 0.832 88 S HN 0.901 nan 8.310 nan 0.000 0.492 89 G N 0.382 109.214 108.800 0.053 0.000 2.611 89 G HA2 0.524 4.485 3.960 0.001 0.000 0.273 89 G HA3 0.524 4.485 3.960 0.001 0.000 0.273 89 G C 0.744 175.676 174.900 0.054 0.000 1.305 89 G CA 0.001 45.140 45.100 0.064 0.000 1.010 89 G HN 1.357 nan 8.290 nan 0.000 0.509 90 G N -1.138 107.686 108.800 0.039 0.000 2.598 90 G HA2 0.254 4.214 3.960 0.001 0.000 0.244 90 G HA3 0.254 4.214 3.960 0.001 0.000 0.244 90 G C 0.147 175.052 174.900 0.009 0.000 1.302 90 G CA 0.746 45.856 45.100 0.016 0.000 0.903 90 G HN 2.217 nan 8.290 nan 0.000 0.575 91 S N -1.035 114.668 115.700 0.004 0.000 2.569 91 S HA 0.904 5.375 4.470 0.001 0.000 0.280 91 S C -0.111 174.492 174.600 0.004 0.000 1.111 91 S CA 0.417 58.618 58.200 0.002 0.000 0.887 91 S CB 1.940 65.138 63.200 -0.004 0.000 1.095 91 S HN 2.421 nan 8.310 nan 0.000 0.476 92 A N 2.158 124.980 122.820 0.004 0.000 2.310 92 A HA 0.760 5.081 4.320 0.001 0.000 0.299 92 A C -0.205 177.380 177.584 0.001 0.000 1.147 92 A CA -0.710 51.329 52.037 0.005 0.000 0.818 92 A CB 0.213 19.215 19.000 0.003 0.000 1.096 92 A HN 0.811 nan 8.150 nan 0.000 0.495 93 N N 0.211 118.911 118.700 0.000 0.000 2.242 93 N HA 0.607 5.348 4.740 0.001 0.000 0.292 93 N C -1.208 174.295 175.510 -0.011 0.000 1.125 93 N CA -0.255 52.791 53.050 -0.007 0.000 0.783 93 N CB 2.497 40.978 38.487 -0.010 0.000 1.558 93 N HN 0.791 nan 8.380 nan 0.000 0.472 94 T N -1.208 113.335 114.554 -0.019 0.000 2.876 94 T HA 0.631 4.982 4.350 0.001 0.000 0.289 94 T C -0.425 174.242 174.700 -0.054 0.000 1.014 94 T CA -0.745 61.340 62.100 -0.025 0.000 0.986 94 T CB 1.134 69.996 68.868 -0.011 0.000 1.021 94 T HN 0.208 nan 8.240 nan 0.000 0.458 95 L N 2.201 123.370 121.223 -0.089 0.000 2.317 95 L HA 0.718 5.059 4.340 0.001 0.000 0.281 95 L C -0.018 176.812 176.870 -0.068 0.000 1.024 95 L CA -0.737 54.013 54.840 -0.149 0.000 0.810 95 L CB 1.931 43.789 42.059 -0.335 0.000 1.240 95 L HN 0.771 nan 8.230 nan 0.000 0.427 96 S N 1.678 117.361 115.700 -0.029 0.000 2.541 96 S HA 0.380 4.851 4.470 0.001 0.000 0.280 96 S C -0.404 174.234 174.600 0.064 0.000 1.112 96 S CA -0.775 57.439 58.200 0.023 0.000 0.925 96 S CB 1.681 64.898 63.200 0.027 0.000 1.067 96 S HN 0.745 nan 8.310 nan 0.000 0.479 97 N N 0.286 119.044 118.700 0.095 0.000 2.738 97 N HA -0.139 4.602 4.740 0.001 0.000 0.249 97 N C -0.282 175.368 175.510 0.233 0.000 1.047 97 N CA 1.028 54.170 53.050 0.154 0.000 0.707 97 N CB -1.667 36.905 38.487 0.141 0.000 0.937 97 N HN 0.630 nan 8.380 nan 0.000 0.545 98 V N -2.910 117.132 119.914 0.214 0.000 3.204 98 V HA 0.720 4.841 4.120 0.001 0.000 0.316 98 V C 0.307 176.586 176.094 0.309 0.000 1.160 98 V CA -0.893 61.566 62.300 0.265 0.000 1.044 98 V CB 2.743 34.631 31.823 0.108 0.000 1.136 98 V HN 0.211 nan 8.190 nan 0.000 0.455 99 K N 1.196 121.753 120.400 0.262 0.000 2.604 99 K HA 0.616 4.937 4.320 0.001 0.000 0.247 99 K C -1.527 175.111 176.600 0.063 0.000 0.956 99 K CA -0.572 55.758 56.287 0.071 0.000 0.896 99 K CB 1.878 34.255 32.500 -0.206 0.000 1.131 99 K HN 0.703 nan 8.250 nan 0.000 0.440 100 V N 6.383 126.324 119.914 0.045 0.000 2.521 100 V HA 0.032 4.153 4.120 0.001 0.000 0.286 100 V C 1.316 177.379 176.094 -0.052 0.000 1.034 100 V CA -0.179 62.131 62.300 0.017 0.000 1.045 100 V CB 0.967 32.748 31.823 -0.070 0.000 0.974 100 V HN 0.817 nan 8.190 nan 0.000 0.480 101 I N 2.484 123.052 120.570 -0.003 0.000 2.927 101 I HA 0.177 4.348 4.170 0.001 0.000 0.268 101 I C 0.682 176.781 176.117 -0.029 0.000 1.153 101 I CA 0.882 62.152 61.300 -0.049 0.000 1.459 101 I CB 0.096 38.065 38.000 -0.051 0.000 1.149 101 I HN 0.719 nan 8.210 nan 0.000 0.443 102 Q N 0.029 119.862 119.800 0.054 0.000 2.522 102 Q HA 0.549 4.890 4.340 0.001 0.000 0.285 102 Q C -1.791 174.306 176.000 0.161 0.000 0.982 102 Q CA -0.297 55.544 55.803 0.062 0.000 0.805 102 Q CB 2.375 31.107 28.738 -0.009 0.000 1.457 102 Q HN 0.145 nan 8.270 nan 0.000 0.394 103 I N 3.089 123.729 120.570 0.118 0.000 2.439 103 I HA 0.509 4.680 4.170 0.001 0.000 0.285 103 I C -0.588 175.598 176.117 0.114 0.000 1.021 103 I CA -0.862 60.514 61.300 0.127 0.000 1.091 103 I CB 1.638 39.682 38.000 0.074 0.000 1.242 103 I HN 0.490 nan 8.210 nan 0.000 0.439 104 N N 3.473 122.275 118.700 0.169 0.000 2.592 104 N HA 0.876 5.617 4.740 0.001 0.000 0.292 104 N C 0.024 175.564 175.510 0.049 0.000 1.260 104 N CA -0.521 52.586 53.050 0.096 0.000 0.910 104 N CB 2.015 40.602 38.487 0.167 0.000 1.257 104 N HN 0.793 nan 8.380 nan 0.000 0.569 105 G N -1.405 107.395 108.800 -0.000 0.000 2.348 105 G HA2 0.420 4.381 3.960 0.001 0.000 0.296 105 G HA3 0.420 4.381 3.960 0.001 0.000 0.296 105 G C -1.753 173.137 174.900 -0.017 0.000 1.258 105 G CA -0.283 44.818 45.100 0.001 0.000 0.868 105 G HN 0.515 nan 8.290 nan 0.000 0.488 106 S N -1.326 114.377 115.700 0.005 0.000 2.540 106 S HA 0.894 5.365 4.470 0.001 0.000 0.275 106 S C -0.613 174.008 174.600 0.036 0.000 1.123 106 S CA 0.539 58.747 58.200 0.014 0.000 0.907 106 S CB 1.312 64.530 63.200 0.029 0.000 1.081 106 S HN 2.192 nan 8.310 nan 0.000 0.476 107 A N 2.356 125.199 122.820 0.039 0.000 2.594 107 A HA 0.923 5.244 4.320 0.001 0.000 0.295 107 A C 0.202 177.809 177.584 0.039 0.000 1.071 107 A CA -0.132 51.936 52.037 0.052 0.000 0.685 107 A CB 1.129 20.171 19.000 0.070 0.000 1.285 107 A HN 1.199 nan 8.150 nan 0.000 0.405 108 G N -0.599 108.206 108.800 0.008 0.000 3.088 108 G HA2 0.416 4.377 3.960 0.001 0.000 0.197 108 G HA3 0.416 4.377 3.960 0.001 0.000 0.197 108 G C -0.125 174.725 174.900 -0.084 0.000 1.611 108 G CA 0.573 45.656 45.100 -0.029 0.000 0.771 108 G HN 0.471 nan 8.290 nan 0.000 0.789 109 D N -0.406 119.856 120.400 -0.230 0.000 2.269 109 D HA 0.126 4.767 4.640 0.001 0.000 0.208 109 D C -0.021 176.026 176.300 -0.421 0.000 0.963 109 D CA 1.092 54.857 54.000 -0.391 0.000 0.864 109 D CB 0.179 40.569 40.800 -0.684 0.000 0.936 109 D HN 0.194 nan 8.370 nan 0.000 0.505 110 Y N -0.855 119.363 120.300 -0.137 0.000 2.693 110 Y HA 0.408 4.959 4.550 0.002 0.000 0.331 110 Y C -0.263 175.570 175.900 -0.112 0.000 1.092 110 Y CA -1.532 56.465 58.100 -0.171 0.000 1.131 110 Y CB 0.433 38.614 38.460 -0.464 0.000 1.318 110 Y HN -0.337 nan 8.280 nan 0.000 0.510 111 L N 1.907 123.206 121.223 0.127 0.000 2.312 111 L HA 0.323 4.664 4.340 0.001 0.000 0.287 111 L C -0.005 176.932 176.870 0.112 0.000 1.091 111 L CA 0.165 55.062 54.840 0.095 0.000 0.846 111 L CB -0.300 41.817 42.059 0.096 0.000 1.219 111 L HN 0.605 nan 8.230 nan 0.000 0.439 112 D N 1.068 121.544 120.400 0.127 0.000 2.123 112 D HA -0.015 4.626 4.640 0.001 0.000 0.200 112 D C 0.200 176.580 176.300 0.133 0.000 0.976 112 D CA 1.593 55.717 54.000 0.206 0.000 0.831 112 D CB 0.232 41.139 40.800 0.178 0.000 0.974 112 D HN 0.628 nan 8.370 nan 0.000 0.469 113 S N -1.115 114.636 115.700 0.085 0.000 2.565 113 S HA 0.606 5.077 4.470 0.001 0.000 0.269 113 S C -1.395 173.232 174.600 0.044 0.000 1.153 113 S CA -1.102 57.131 58.200 0.055 0.000 0.835 113 S CB 1.410 64.633 63.200 0.039 0.000 1.122 113 S HN 0.030 nan 8.310 nan 0.000 0.462 114 L N 1.393 122.637 121.223 0.034 0.000 2.381 114 L HA 0.626 4.967 4.340 0.001 0.000 0.268 114 L C -1.241 175.631 176.870 0.003 0.000 0.997 114 L CA -0.642 54.215 54.840 0.029 0.000 0.818 114 L CB 2.015 44.098 42.059 0.040 0.000 1.310 114 L HN 0.714 nan 8.230 nan 0.000 0.416 115 D N 3.422 123.823 120.400 0.002 0.000 2.453 115 D HA 0.357 4.998 4.640 0.001 0.000 0.238 115 D C -0.753 175.480 176.300 -0.113 0.000 1.088 115 D CA -0.321 53.628 54.000 -0.084 0.000 0.854 115 D CB 1.183 41.946 40.800 -0.062 0.000 1.076 115 D HN 0.100 nan 8.370 nan 0.000 0.533 116 I N 4.118 124.599 120.570 -0.149 0.000 2.315 116 I HA 0.210 4.380 4.170 0.001 0.000 0.291 116 I C -0.343 175.724 176.117 -0.083 0.000 1.006 116 I CA -0.619 60.665 61.300 -0.027 0.000 1.265 116 I CB 0.239 38.238 38.000 -0.002 0.000 1.387 116 I HN 0.228 nan 8.210 nan 0.000 0.475 117 Y N 7.585 127.962 120.300 0.128 0.000 2.331 117 Y HA 0.523 5.074 4.550 0.001 0.000 0.338 117 Y C -0.051 175.918 175.900 0.115 0.000 0.992 117 Y CA -0.581 57.559 58.100 0.066 0.000 1.121 117 Y CB 1.189 39.640 38.460 -0.015 0.000 1.184 117 Y HN 0.510 nan 8.280 nan 0.000 0.469 118 Y N -1.296 119.010 120.300 0.011 0.000 2.638 118 Y HA 0.656 5.207 4.550 0.001 0.000 0.335 118 Y C -1.373 174.471 175.900 -0.093 0.000 1.155 118 Y CA -1.869 56.205 58.100 -0.045 0.000 1.046 118 Y CB 1.170 39.601 38.460 -0.047 0.000 1.303 118 Y HN 0.452 nan 8.280 nan 0.000 0.460 119 E N 1.379 121.559 120.200 -0.033 0.000 2.197 119 E HA 0.290 4.641 4.350 0.001 0.000 0.281 119 E C -1.328 175.165 176.600 -0.179 0.000 0.995 119 E CA -1.088 55.157 56.400 -0.258 0.000 0.808 119 E CB 1.640 31.143 29.700 -0.329 0.000 1.093 119 E HN 0.505 nan 8.360 nan 0.000 0.394 120 Q N 3.006 122.636 119.800 -0.283 0.000 2.331 120 Q HA 0.211 4.552 4.340 0.001 0.000 0.257 120 Q C -1.785 174.018 176.000 -0.327 0.000 0.957 120 Q CA -0.073 55.668 55.803 -0.103 0.000 0.923 120 Q CB 0.329 29.065 28.738 -0.004 0.000 1.212 120 Q HN 0.402 nan 8.270 nan 0.000 0.443 121 Y N 0.000 120.336 120.300 0.060 0.000 2.660 121 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 121 Y CA 0.000 58.122 58.100 0.037 0.000 1.940 121 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758