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 3fyg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGXWNVR GLTHPIRLLL EXTDSSXEEK RXAMGDAPDX DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP XLIDGSRKIT QSNAIMRXLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLXSEF LGKRPWFAGD DATA SEQUENCE KVTXVDFLAX DILDQXHIFE PKCLDAFPNL KDFLARFEGL KKISAXMKSS DATA SEQUENCE RXLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 M N 0.307 119.904 119.600 -0.004 0.000 2.247 2 M HA 0.505 4.988 4.480 0.005 0.000 0.326 2 M C 0.013 176.308 176.300 -0.009 0.000 1.134 2 M CA -0.565 54.731 55.300 -0.007 0.000 1.136 2 M CB 0.313 32.908 32.600 -0.008 0.000 1.454 2 M HN 0.110 nan 8.290 nan 0.000 0.467 3 I N 2.611 123.174 120.570 -0.011 0.000 2.404 3 I HA 0.437 4.610 4.170 0.005 0.000 0.293 3 I C -0.824 175.279 176.117 -0.022 0.000 0.992 3 I CA -0.728 60.564 61.300 -0.015 0.000 1.149 3 I CB 1.368 39.361 38.000 -0.012 0.000 1.315 3 I HN 0.588 nan 8.210 nan 0.000 0.446 4 L N 5.962 127.168 121.223 -0.028 0.000 2.325 4 L HA 0.841 5.184 4.340 0.005 0.000 0.281 4 L C 0.037 176.870 176.870 -0.061 0.000 1.004 4 L CA 0.243 55.058 54.840 -0.041 0.000 0.823 4 L CB 1.454 43.494 42.059 -0.033 0.000 1.236 4 L HN 0.687 nan 8.230 nan 0.000 0.415 8 N N 0.306 119.167 118.700 0.267 0.000 2.523 8 N HA 0.146 4.890 4.740 0.005 0.000 0.208 8 N C -0.254 175.295 175.510 0.066 0.000 1.313 8 N CA 0.259 53.383 53.050 0.122 0.000 0.853 8 N CB -0.266 38.287 38.487 0.109 0.000 1.090 8 N HN 0.229 nan 8.380 nan 0.000 0.463 9 V N -4.028 115.925 119.914 0.064 0.000 3.182 9 V HA 0.438 4.561 4.120 0.005 0.000 0.311 9 V C 1.570 177.645 176.094 -0.031 0.000 1.221 9 V CA -1.244 61.057 62.300 0.002 0.000 1.060 9 V CB 1.520 33.338 31.823 -0.008 0.000 1.164 9 V HN 0.138 nan 8.190 nan 0.000 0.466 10 R N 0.922 121.364 120.500 -0.097 0.000 2.070 10 R HA 0.256 4.599 4.340 0.005 0.000 0.227 10 R C 1.317 177.570 176.300 -0.079 0.000 1.147 10 R CA 1.524 57.536 56.100 -0.147 0.000 0.924 10 R CB -1.272 28.841 30.300 -0.311 0.000 0.827 10 R HN 1.885 nan 8.270 nan 0.000 0.431 11 G N 0.837 109.574 108.800 -0.105 0.000 2.581 11 G HA2 -0.351 3.612 3.960 0.005 0.000 0.291 11 G HA3 -0.351 3.612 3.960 0.005 0.000 0.291 11 G C 0.628 175.523 174.900 -0.009 0.000 1.277 11 G CA 0.474 45.536 45.100 -0.064 0.000 0.959 11 G HN 0.380 nan 8.290 nan 0.000 0.554 12 L N 0.430 121.648 121.223 -0.008 0.000 2.549 12 L HA 0.014 4.357 4.340 0.005 0.000 0.230 12 L C 2.928 179.812 176.870 0.024 0.000 1.162 12 L CA 1.568 56.410 54.840 0.003 0.000 0.834 12 L CB -0.362 41.687 42.059 -0.017 0.000 0.947 12 L HN 0.636 nan 8.230 nan 0.000 0.452 13 T N -2.634 111.942 114.554 0.038 0.000 3.057 13 T HA -0.083 4.270 4.350 0.005 0.000 0.254 13 T C 1.695 176.471 174.700 0.127 0.000 1.094 13 T CA 0.148 62.277 62.100 0.050 0.000 1.088 13 T CB -0.102 68.779 68.868 0.023 0.000 0.934 13 T HN 0.439 nan 8.240 nan 0.000 0.497 14 H N 1.674 120.749 119.070 0.008 0.000 2.292 14 H HA -0.119 4.439 4.556 0.003 0.000 0.292 14 H C -0.875 174.505 175.328 0.087 0.000 1.100 14 H CA 1.645 57.714 56.048 0.036 0.000 1.238 14 H CB -0.273 29.500 29.762 0.018 0.000 1.355 14 H HN 0.277 nan 8.280 nan 0.000 0.484 15 P HA -0.058 nan 4.420 nan 0.000 0.225 15 P C 1.342 178.692 177.300 0.083 0.000 1.156 15 P CA 1.060 64.211 63.100 0.085 0.000 0.787 15 P CB -0.043 31.704 31.700 0.079 0.000 0.802 16 I N -0.421 120.177 120.570 0.046 0.000 2.277 16 I HA -0.128 4.045 4.170 0.005 0.000 0.243 16 I C 2.577 178.693 176.117 -0.001 0.000 1.094 16 I CA 1.107 62.404 61.300 -0.004 0.000 1.393 16 I CB -0.447 37.550 38.000 -0.005 0.000 1.078 16 I HN -0.160 nan 8.210 nan 0.000 0.417 17 R N 0.884 121.414 120.500 0.050 0.000 2.081 17 R HA -0.118 4.226 4.340 0.005 0.000 0.235 17 R C 2.338 178.682 176.300 0.072 0.000 1.131 17 R CA 1.237 57.373 56.100 0.059 0.000 0.960 17 R CB -0.464 29.895 30.300 0.100 0.000 0.856 17 R HN 0.325 nan 8.270 nan 0.000 0.436 18 L N 0.646 121.951 121.223 0.136 0.000 2.083 18 L HA -0.188 4.155 4.340 0.005 0.000 0.209 18 L C 2.504 179.479 176.870 0.174 0.000 1.083 18 L CA 1.066 56.046 54.840 0.234 0.000 0.752 18 L CB -0.350 41.950 42.059 0.401 0.000 0.899 18 L HN 0.263 nan 8.230 nan 0.000 0.433 19 L N -0.443 120.732 121.223 -0.079 0.000 2.005 19 L HA -0.240 4.103 4.340 0.005 0.000 0.207 19 L C 2.557 179.237 176.870 -0.316 0.000 1.072 19 L CA 1.382 55.910 54.840 -0.520 0.000 0.744 19 L CB -0.166 41.566 42.059 -0.545 0.000 0.895 19 L HN 0.235 nan 8.230 nan 0.000 0.433 20 L N -0.527 120.589 121.223 -0.179 0.000 2.043 20 L HA -0.206 4.138 4.340 0.005 0.000 0.212 20 L C 1.545 178.344 176.870 -0.119 0.000 1.075 20 L CA 0.897 55.657 54.840 -0.133 0.000 0.752 20 L CB -0.479 41.543 42.059 -0.061 0.000 0.891 20 L HN 0.311 nan 8.230 nan 0.000 0.432 24 D N 1.452 121.750 120.400 -0.170 0.000 2.689 24 D HA -0.121 4.522 4.640 0.005 0.000 0.237 24 D C -0.238 176.021 176.300 -0.069 0.000 1.148 24 D CA 1.141 55.087 54.000 -0.090 0.000 0.656 24 D CB -1.479 39.288 40.800 -0.055 0.000 1.050 24 D HN 0.618 nan 8.370 nan 0.000 0.426 25 S N -0.194 115.455 115.700 -0.085 0.000 2.592 25 S HA 0.351 4.825 4.470 0.005 0.000 0.271 25 S C 0.623 175.218 174.600 -0.009 0.000 1.326 25 S CA -0.414 57.774 58.200 -0.021 0.000 1.024 25 S CB 2.200 65.397 63.200 -0.004 0.000 0.921 25 S HN 0.356 nan 8.310 nan 0.000 0.527 29 E N 1.032 121.227 120.200 -0.008 0.000 2.212 29 E HA 0.411 4.764 4.350 0.005 0.000 0.270 29 E C -0.896 175.694 176.600 -0.017 0.000 0.956 29 E CA -0.799 55.592 56.400 -0.014 0.000 0.825 29 E CB 1.501 31.195 29.700 -0.010 0.000 1.167 29 E HN 0.048 nan 8.360 nan 0.000 0.400 30 K N 2.828 123.209 120.400 -0.031 0.000 2.540 30 K HA 0.195 4.518 4.320 0.005 0.000 0.218 30 K C -0.757 175.811 176.600 -0.053 0.000 1.017 30 K CA -0.545 55.722 56.287 -0.033 0.000 1.029 30 K CB 0.236 32.718 32.500 -0.030 0.000 1.348 30 K HN 0.277 nan 8.250 nan 0.000 0.508 34 M N 3.312 123.041 119.600 0.215 0.000 2.188 34 M HA 0.646 5.130 4.480 0.005 0.000 0.357 34 M C 0.720 177.016 176.300 -0.006 0.000 1.204 34 M CA 0.413 55.718 55.300 0.009 0.000 1.095 34 M CB 1.188 33.450 32.600 -0.562 0.000 1.604 34 M HN 1.207 nan 8.290 nan 0.000 0.464 35 G N 3.224 112.042 108.800 0.029 0.000 2.825 35 G HA2 0.043 4.007 3.960 0.005 0.000 0.241 35 G HA3 0.043 4.007 3.960 0.005 0.000 0.241 35 G C -0.336 174.548 174.900 -0.027 0.000 1.239 35 G CA -0.211 44.899 45.100 0.016 0.000 0.859 35 G HN 0.939 nan 8.290 nan 0.000 0.598 36 D N -0.456 119.932 120.400 -0.020 0.000 2.447 36 D HA 0.475 5.119 4.640 0.005 0.000 0.265 36 D C 0.290 176.567 176.300 -0.038 0.000 1.250 36 D CA -0.022 53.958 54.000 -0.034 0.000 1.046 36 D CB 1.077 41.862 40.800 -0.024 0.000 1.095 36 D HN 0.542 nan 8.370 nan 0.000 0.555 37 A N -0.011 122.782 122.820 -0.045 0.000 2.304 37 A HA 0.464 4.787 4.320 0.005 0.000 0.301 37 A C -1.391 176.175 177.584 -0.030 0.000 1.132 37 A CA -1.037 50.974 52.037 -0.043 0.000 0.819 37 A CB 0.610 19.575 19.000 -0.058 0.000 1.094 37 A HN 0.555 nan 8.150 nan 0.000 0.492 38 P HA -0.108 nan 4.420 nan 0.000 0.213 38 P C 0.303 177.591 177.300 -0.019 0.000 1.170 38 P CA 0.662 63.749 63.100 -0.022 0.000 0.893 38 P CB -0.343 31.350 31.700 -0.012 0.000 0.784 42 R N 2.513 123.140 120.500 0.212 0.000 2.662 42 R HA 0.219 4.562 4.340 0.005 0.000 0.396 42 R C 1.053 177.579 176.300 0.376 0.000 1.096 42 R CA -0.034 56.336 56.100 0.451 0.000 1.081 42 R CB 0.365 31.034 30.300 0.615 0.000 1.382 42 R HN 0.359 nan 8.270 nan 0.000 0.580 43 S N 1.459 117.296 115.700 0.228 0.000 2.368 43 S HA -0.310 4.163 4.470 0.005 0.000 0.225 43 S C 2.074 176.752 174.600 0.130 0.000 1.030 43 S CA 1.323 59.607 58.200 0.141 0.000 0.999 43 S CB -0.256 63.002 63.200 0.097 0.000 0.844 43 S HN 0.543 nan 8.310 nan 0.000 0.459 44 Q N 0.187 120.094 119.800 0.177 0.000 2.297 44 Q HA -0.163 4.180 4.340 0.005 0.000 0.208 44 Q C 1.933 178.021 176.000 0.146 0.000 0.981 44 Q CA 1.336 57.224 55.803 0.143 0.000 0.876 44 Q CB -0.463 28.361 28.738 0.142 0.000 0.921 44 Q HN 0.900 nan 8.270 nan 0.000 0.446 45 W N 0.690 121.966 121.300 -0.041 0.000 2.560 45 W HA -0.013 4.649 4.660 0.004 0.000 0.303 45 W C 1.484 177.931 176.519 -0.121 0.000 1.151 45 W CA 0.111 57.349 57.345 -0.180 0.000 1.426 45 W CB -0.072 29.197 29.460 -0.318 0.000 1.135 45 W HN 0.103 nan 8.180 nan 0.000 0.522 46 L N 1.800 122.838 121.223 -0.308 0.000 2.187 46 L HA -0.276 4.067 4.340 0.005 0.000 0.213 46 L C 1.961 178.658 176.870 -0.289 0.000 1.100 46 L CA 1.301 55.889 54.840 -0.420 0.000 0.765 46 L CB -0.963 41.045 42.059 -0.085 0.000 0.904 46 L HN 0.136 nan 8.230 nan 0.000 0.437 47 N N 0.469 119.072 118.700 -0.163 0.000 2.331 47 N HA -0.143 4.600 4.740 0.005 0.000 0.180 47 N C 1.306 176.733 175.510 -0.137 0.000 1.019 47 N CA 1.184 54.177 53.050 -0.095 0.000 0.881 47 N CB 0.093 38.563 38.487 -0.029 0.000 0.972 47 N HN 0.634 nan 8.380 nan 0.000 0.435 48 E N -0.245 119.812 120.200 -0.238 0.000 2.562 48 E HA 0.113 4.466 4.350 0.005 0.000 0.214 48 E C 1.361 177.700 176.600 -0.435 0.000 0.979 48 E CA -0.223 56.043 56.400 -0.224 0.000 1.002 48 E CB 0.230 29.863 29.700 -0.112 0.000 1.048 48 E HN 0.071 nan 8.360 nan 0.000 0.488 49 K N 1.248 121.106 120.400 -0.904 0.000 2.097 49 K HA -0.191 4.132 4.320 0.005 0.000 0.214 49 K C 0.532 176.528 176.600 -1.007 0.000 1.052 49 K CA 1.817 57.199 56.287 -1.508 0.000 0.932 49 K CB -0.191 31.054 32.500 -2.092 0.000 0.716 49 K HN 0.158 nan 8.250 nan 0.000 0.455 50 F N -0.050 119.715 119.950 -0.307 0.000 2.641 50 F HA 0.200 4.732 4.527 0.008 0.000 0.302 50 F C 0.784 176.508 175.800 -0.127 0.000 1.098 50 F CA -0.110 57.786 58.000 -0.174 0.000 1.318 50 F CB 0.738 39.651 39.000 -0.146 0.000 1.035 50 F HN -0.127 nan 8.300 nan 0.000 0.551 51 K N -0.101 120.284 120.400 -0.026 0.000 2.387 51 K HA 0.362 4.685 4.320 0.005 0.000 0.203 51 K C 0.920 177.504 176.600 -0.025 0.000 1.030 51 K CA 0.283 56.561 56.287 -0.015 0.000 1.099 51 K CB 0.065 32.547 32.500 -0.029 0.000 0.863 51 K HN 0.267 nan 8.250 nan 0.000 0.529 52 L N -0.683 120.519 121.223 -0.036 0.000 2.693 52 L HA 0.269 4.612 4.340 0.005 0.000 0.235 52 L C 0.780 177.648 176.870 -0.003 0.000 1.127 52 L CA 0.124 54.955 54.840 -0.016 0.000 0.914 52 L CB 0.345 42.401 42.059 -0.006 0.000 1.193 52 L HN 0.322 nan 8.230 nan 0.000 0.502 53 G N 0.961 109.760 108.800 -0.001 0.000 2.221 53 G HA2 -0.280 3.684 3.960 0.005 0.000 0.265 53 G HA3 -0.280 3.684 3.960 0.005 0.000 0.265 53 G C 0.137 175.038 174.900 0.002 0.000 1.041 53 G CA -0.101 44.999 45.100 0.000 0.000 0.807 53 G HN 0.233 nan 8.290 nan 0.000 0.502 54 L N 0.239 121.468 121.223 0.011 0.000 2.331 54 L HA 0.245 4.588 4.340 0.005 0.000 0.278 54 L C 1.529 178.402 176.870 0.006 0.000 1.106 54 L CA -0.831 54.025 54.840 0.026 0.000 0.824 54 L CB 0.578 42.669 42.059 0.053 0.000 1.142 54 L HN 0.078 nan 8.230 nan 0.000 0.443 55 D N 2.762 123.161 120.400 -0.002 0.000 2.137 55 D HA -0.184 4.459 4.640 0.005 0.000 0.193 55 D C 0.218 176.387 176.300 -0.218 0.000 0.993 55 D CA 2.101 56.026 54.000 -0.124 0.000 0.846 55 D CB 0.041 40.796 40.800 -0.075 0.000 0.990 55 D HN 0.269 nan 8.370 nan 0.000 0.448 56 F N 1.463 121.446 119.950 0.056 0.000 2.319 56 F HA 0.291 4.820 4.527 0.004 0.000 0.356 56 F C -2.018 173.827 175.800 0.075 0.000 1.100 56 F CA -2.380 55.664 58.000 0.074 0.000 1.220 56 F CB 0.970 40.007 39.000 0.062 0.000 1.506 56 F HN -0.206 nan 8.300 nan 0.000 0.512 57 P HA -0.074 nan 4.420 nan 0.000 0.261 57 P C -0.209 177.231 177.300 0.232 0.000 1.158 57 P CA 0.668 63.840 63.100 0.120 0.000 0.758 57 P CB 0.574 32.182 31.700 -0.153 0.000 0.763 58 N N 1.730 120.616 118.700 0.309 0.000 3.356 58 N HA 0.439 5.183 4.740 0.005 0.000 0.246 58 N C -1.859 173.551 175.510 -0.167 0.000 1.480 58 N CA -0.517 52.643 53.050 0.183 0.000 0.877 58 N CB 0.793 39.330 38.487 0.082 0.000 1.431 58 N HN 0.151 nan 8.380 nan 0.000 0.500 59 L N 1.778 122.749 121.223 -0.421 0.000 2.381 59 L HA 0.577 4.920 4.340 0.005 0.000 0.274 59 L C -1.976 174.724 176.870 -0.283 0.000 0.988 59 L CA -1.364 53.117 54.840 -0.599 0.000 0.824 59 L CB 2.032 43.409 42.059 -1.137 0.000 1.263 59 L HN 0.496 nan 8.230 nan 0.000 0.410 63 I N 3.896 124.459 120.570 -0.011 0.000 2.382 63 I HA 0.435 4.608 4.170 0.005 0.000 0.286 63 I C -1.029 175.082 176.117 -0.009 0.000 1.002 63 I CA -0.248 61.048 61.300 -0.007 0.000 1.135 63 I CB 1.753 39.751 38.000 -0.004 0.000 1.288 63 I HN 0.561 nan 8.210 nan 0.000 0.448 64 D N 6.052 126.446 120.400 -0.010 0.000 2.412 64 D HA 0.494 5.137 4.640 0.005 0.000 0.276 64 D C 0.527 176.820 176.300 -0.012 0.000 1.196 64 D CA 0.479 54.472 54.000 -0.013 0.000 0.905 64 D CB 0.668 41.457 40.800 -0.018 0.000 1.081 64 D HN 0.761 nan 8.370 nan 0.000 0.502 65 G N 2.420 111.214 108.800 -0.010 0.000 2.556 65 G HA2 -0.361 3.603 3.960 0.005 0.000 0.283 65 G HA3 -0.361 3.603 3.960 0.005 0.000 0.283 65 G C 1.275 176.170 174.900 -0.008 0.000 1.177 65 G CA 0.676 45.771 45.100 -0.009 0.000 0.978 65 G HN 1.005 nan 8.290 nan 0.000 0.554 66 S N 0.141 115.836 115.700 -0.009 0.000 2.447 66 S HA 0.091 4.564 4.470 0.005 0.000 0.233 66 S C 1.320 175.916 174.600 -0.007 0.000 1.006 66 S CA 1.530 59.726 58.200 -0.008 0.000 0.957 66 S CB 0.051 63.246 63.200 -0.008 0.000 0.773 66 S HN 0.706 nan 8.310 nan 0.000 0.507 67 R N 1.802 122.297 120.500 -0.008 0.000 2.288 67 R HA 0.365 4.708 4.340 0.005 0.000 0.330 67 R C -0.910 175.388 176.300 -0.003 0.000 1.069 67 R CA 0.140 56.236 56.100 -0.007 0.000 0.941 67 R CB 0.351 30.643 30.300 -0.013 0.000 0.998 67 R HN 0.217 nan 8.270 nan 0.000 0.452 68 K N 3.974 124.376 120.400 0.003 0.000 2.367 68 K HA 0.377 4.700 4.320 0.005 0.000 0.263 68 K C -0.896 175.716 176.600 0.021 0.000 1.000 68 K CA -0.164 56.129 56.287 0.010 0.000 0.891 68 K CB 1.175 33.682 32.500 0.011 0.000 1.117 68 K HN 0.392 nan 8.250 nan 0.000 0.443 69 I N 2.282 122.862 120.570 0.018 0.000 2.465 69 I HA 0.344 4.517 4.170 0.005 0.000 0.291 69 I C 0.274 176.408 176.117 0.028 0.000 1.014 69 I CA -0.647 60.668 61.300 0.026 0.000 1.093 69 I CB 2.125 40.130 38.000 0.010 0.000 1.267 69 I HN 0.565 nan 8.210 nan 0.000 0.431 70 T N 1.546 116.132 114.554 0.052 0.000 2.938 70 T HA 0.570 4.923 4.350 0.005 0.000 0.285 70 T C -0.792 173.921 174.700 0.021 0.000 1.028 70 T CA -0.762 61.365 62.100 0.045 0.000 1.005 70 T CB 1.518 70.443 68.868 0.095 0.000 1.157 70 T HN 0.521 nan 8.240 nan 0.000 0.550 71 Q N 0.371 120.170 119.800 -0.001 0.000 2.284 71 Q HA -0.143 4.200 4.340 0.005 0.000 0.314 71 Q C 1.281 177.267 176.000 -0.023 0.000 1.165 71 Q CA 0.642 56.433 55.803 -0.019 0.000 0.746 71 Q CB -1.781 26.940 28.738 -0.028 0.000 0.890 71 Q HN 1.211 nan 8.270 nan 0.000 0.318 72 S N 1.043 116.726 115.700 -0.029 0.000 2.389 72 S HA -0.286 4.188 4.470 0.005 0.000 0.231 72 S C 1.276 175.862 174.600 -0.023 0.000 1.052 72 S CA 1.752 59.936 58.200 -0.027 0.000 1.053 72 S CB -0.032 63.153 63.200 -0.026 0.000 0.886 72 S HN 0.623 nan 8.310 nan 0.000 0.456 73 N N 2.531 121.217 118.700 -0.024 0.000 2.166 73 N HA 0.062 4.805 4.740 0.005 0.000 0.186 73 N C 2.039 177.538 175.510 -0.019 0.000 1.019 73 N CA 1.463 54.500 53.050 -0.021 0.000 0.856 73 N CB -0.995 37.477 38.487 -0.025 0.000 0.993 73 N HN 0.648 nan 8.380 nan 0.000 0.426 74 A N 1.358 124.167 122.820 -0.018 0.000 1.877 74 A HA -0.070 4.253 4.320 0.005 0.000 0.216 74 A C 2.351 179.926 177.584 -0.015 0.000 1.186 74 A CA 0.926 52.956 52.037 -0.012 0.000 0.620 74 A CB -0.729 18.268 19.000 -0.004 0.000 0.822 74 A HN 0.201 nan 8.150 nan 0.000 0.443 75 I N -0.521 120.039 120.570 -0.017 0.000 2.163 75 I HA -0.327 3.846 4.170 0.005 0.000 0.243 75 I C 2.699 178.798 176.117 -0.030 0.000 1.085 75 I CA 1.389 62.675 61.300 -0.023 0.000 1.347 75 I CB -0.320 37.665 38.000 -0.026 0.000 1.044 75 I HN 0.302 nan 8.210 nan 0.000 0.408 76 M N 0.026 119.607 119.600 -0.030 0.000 2.117 76 M HA -0.123 4.360 4.480 0.005 0.000 0.262 76 M C 1.508 177.786 176.300 -0.037 0.000 1.065 76 M CA 1.457 56.734 55.300 -0.039 0.000 1.114 76 M CB -1.041 31.544 32.600 -0.025 0.000 1.361 76 M HN 0.130 nan 8.290 nan 0.000 0.408 80 A N 0.845 123.638 122.820 -0.044 0.000 1.877 80 A HA -0.134 4.189 4.320 0.005 0.000 0.216 80 A C 2.160 179.701 177.584 -0.072 0.000 1.186 80 A CA 1.883 53.895 52.037 -0.041 0.000 0.620 80 A CB -0.365 18.620 19.000 -0.024 0.000 0.822 80 A HN 0.341 nan 8.150 nan 0.000 0.443 81 R N -0.493 119.955 120.500 -0.087 0.000 2.073 81 R HA -0.158 4.185 4.340 0.005 0.000 0.234 81 R C 2.396 178.532 176.300 -0.273 0.000 1.134 81 R CA 1.747 57.778 56.100 -0.114 0.000 0.952 81 R CB -0.333 29.923 30.300 -0.074 0.000 0.850 81 R HN 0.626 nan 8.270 nan 0.000 0.433 82 K N 0.132 120.348 120.400 -0.307 0.000 2.044 82 K HA -0.192 4.131 4.320 0.005 0.000 0.210 82 K C 1.258 177.346 176.600 -0.853 0.000 1.049 82 K CA 1.658 57.639 56.287 -0.510 0.000 0.927 82 K CB -0.002 32.210 32.500 -0.481 0.000 0.713 82 K HN 0.371 nan 8.250 nan 0.000 0.443 83 H N -1.041 117.771 119.070 -0.431 0.000 2.520 83 H HA 0.089 4.648 4.556 0.005 0.000 0.284 83 H C -0.584 174.487 175.328 -0.429 0.000 1.037 83 H CA 0.457 56.240 56.048 -0.441 0.000 1.168 83 H CB 0.138 29.789 29.762 -0.186 0.000 1.497 83 H HN 0.445 nan 8.280 nan 0.000 0.547 84 H N -0.322 118.770 119.070 0.035 0.000 2.889 84 H HA -0.116 4.444 4.556 0.006 0.000 0.324 84 H C 0.000 175.348 175.328 0.033 0.000 1.274 84 H CA 0.222 56.285 56.048 0.025 0.000 1.176 84 H CB -2.146 27.629 29.762 0.021 0.000 1.479 84 H HN 0.296 nan 8.280 nan 0.000 0.438 85 L N 0.083 121.349 121.223 0.072 0.000 3.209 85 L HA 0.308 4.651 4.340 0.005 0.000 0.279 85 L C 0.090 176.996 176.870 0.060 0.000 1.301 85 L CA -0.241 54.636 54.840 0.062 0.000 1.004 85 L CB 0.500 42.572 42.059 0.022 0.000 1.402 85 L HN 0.398 nan 8.230 nan 0.000 0.577 86 C N -0.481 118.859 119.300 0.066 0.000 2.345 86 C HA 0.697 5.160 4.460 0.005 0.000 0.370 86 C C 1.336 176.369 174.990 0.071 0.000 1.209 86 C CA -0.918 58.137 59.018 0.062 0.000 2.133 86 C CB 1.112 28.882 27.740 0.050 0.000 2.293 86 C HN 0.556 nan 8.230 nan 0.000 0.544 87 G N 0.371 109.213 108.800 0.071 0.000 2.432 87 G HA2 0.281 4.244 3.960 0.005 0.000 0.239 87 G HA3 0.281 4.244 3.960 0.005 0.000 0.239 87 G C 0.174 175.110 174.900 0.061 0.000 1.291 87 G CA 0.050 45.194 45.100 0.073 0.000 0.863 87 G HN 0.906 nan 8.290 nan 0.000 0.560 88 E N -0.567 119.667 120.200 0.057 0.000 2.472 88 E HA 0.107 4.460 4.350 0.005 0.000 0.196 88 E C 1.268 177.892 176.600 0.039 0.000 1.033 88 E CA 0.411 56.839 56.400 0.046 0.000 0.886 88 E CB 0.645 30.370 29.700 0.041 0.000 0.944 88 E HN 0.607 nan 8.360 nan 0.000 0.492 89 T N -2.608 111.972 114.554 0.042 0.000 2.916 89 T HA 0.275 4.628 4.350 0.005 0.000 0.292 89 T C 0.797 175.521 174.700 0.039 0.000 1.064 89 T CA -0.797 61.325 62.100 0.036 0.000 1.011 89 T CB 2.077 70.965 68.868 0.033 0.000 1.152 89 T HN -0.193 nan 8.240 nan 0.000 0.510 90 E N 0.884 121.104 120.200 0.034 0.000 2.058 90 E HA -0.184 4.169 4.350 0.005 0.000 0.194 90 E C 1.839 178.465 176.600 0.043 0.000 0.997 90 E CA 2.292 58.713 56.400 0.035 0.000 0.801 90 E CB -0.374 29.343 29.700 0.028 0.000 0.746 90 E HN 0.880 nan 8.360 nan 0.000 0.450 91 E N 0.494 120.718 120.200 0.039 0.000 2.048 91 E HA -0.305 4.048 4.350 0.005 0.000 0.202 91 E C 2.030 178.668 176.600 0.063 0.000 1.021 91 E CA 2.111 58.538 56.400 0.044 0.000 0.825 91 E CB -0.243 29.476 29.700 0.031 0.000 0.756 91 E HN 0.423 nan 8.360 nan 0.000 0.454 92 E N -0.209 120.029 120.200 0.062 0.000 2.058 92 E HA -0.218 4.135 4.350 0.005 0.000 0.194 92 E C 2.364 179.020 176.600 0.093 0.000 0.997 92 E CA 1.281 57.731 56.400 0.082 0.000 0.801 92 E CB -0.108 29.637 29.700 0.076 0.000 0.746 92 E HN 0.266 nan 8.360 nan 0.000 0.450 93 R N 0.277 120.820 120.500 0.073 0.000 2.105 93 R HA -0.134 4.209 4.340 0.005 0.000 0.239 93 R C 2.386 178.728 176.300 0.071 0.000 1.135 93 R CA 1.153 57.293 56.100 0.066 0.000 0.967 93 R CB -0.307 30.023 30.300 0.049 0.000 0.861 93 R HN 0.246 nan 8.270 nan 0.000 0.442 94 I N 0.262 120.878 120.570 0.076 0.000 2.233 94 I HA -0.225 3.948 4.170 0.005 0.000 0.243 94 I C 2.410 178.599 176.117 0.119 0.000 1.093 94 I CA 1.217 62.565 61.300 0.080 0.000 1.380 94 I CB -0.279 37.765 38.000 0.073 0.000 1.067 94 I HN 0.104 nan 8.210 nan 0.000 0.413 95 R N 1.003 121.610 120.500 0.179 0.000 2.081 95 R HA -0.137 4.206 4.340 0.005 0.000 0.235 95 R C 2.459 178.916 176.300 0.261 0.000 1.131 95 R CA 1.565 57.864 56.100 0.331 0.000 0.960 95 R CB -0.519 29.986 30.300 0.342 0.000 0.856 95 R HN 0.369 nan 8.270 nan 0.000 0.436 96 A N 1.403 124.331 122.820 0.179 0.000 1.930 96 A HA -0.172 4.152 4.320 0.005 0.000 0.217 96 A C 1.576 179.198 177.584 0.063 0.000 1.175 96 A CA 1.586 53.702 52.037 0.131 0.000 0.627 96 A CB -0.267 18.803 19.000 0.116 0.000 0.815 96 A HN 0.176 nan 8.150 nan 0.000 0.443 97 D N -0.017 120.413 120.400 0.050 0.000 2.144 97 D HA -0.086 4.557 4.640 0.005 0.000 0.200 97 D C 1.901 178.189 176.300 -0.020 0.000 0.978 97 D CA 1.032 55.040 54.000 0.014 0.000 0.833 97 D CB -0.234 40.576 40.800 0.017 0.000 0.961 97 D HN 0.515 nan 8.370 nan 0.000 0.470 98 I N 0.514 121.067 120.570 -0.028 0.000 2.202 98 I HA -0.217 3.956 4.170 0.005 0.000 0.242 98 I C 2.488 178.505 176.117 -0.167 0.000 1.091 98 I CA 0.574 61.813 61.300 -0.102 0.000 1.368 98 I CB -0.122 37.801 38.000 -0.128 0.000 1.058 98 I HN -0.130 nan 8.210 nan 0.000 0.410 99 V N 1.041 120.859 119.914 -0.160 0.000 2.261 99 V HA -0.329 3.794 4.120 0.005 0.000 0.246 99 V C 2.544 178.554 176.094 -0.141 0.000 1.047 99 V CA 2.345 64.529 62.300 -0.194 0.000 1.015 99 V CB -0.731 31.029 31.823 -0.104 0.000 0.642 99 V HN 0.551 nan 8.190 nan 0.000 0.446 100 E N 0.368 120.523 120.200 -0.075 0.000 2.097 100 E HA -0.295 4.058 4.350 0.005 0.000 0.196 100 E C 1.973 178.529 176.600 -0.073 0.000 1.000 100 E CA 1.980 58.343 56.400 -0.061 0.000 0.804 100 E CB -0.259 29.424 29.700 -0.027 0.000 0.740 100 E HN 0.683 nan 8.360 nan 0.000 0.454 101 N N 0.086 118.741 118.700 -0.076 0.000 2.188 101 N HA -0.167 4.576 4.740 0.005 0.000 0.184 101 N C 1.954 177.410 175.510 -0.090 0.000 1.018 101 N CA 1.122 54.129 53.050 -0.073 0.000 0.858 101 N CB -0.189 38.261 38.487 -0.062 0.000 0.989 101 N HN 0.206 nan 8.380 nan 0.000 0.426 102 Q N 1.384 121.109 119.800 -0.125 0.000 2.079 102 Q HA -0.020 4.323 4.340 0.005 0.000 0.200 102 Q C 2.057 177.980 176.000 -0.128 0.000 0.974 102 Q CA 1.026 56.743 55.803 -0.143 0.000 0.840 102 Q CB -0.291 28.320 28.738 -0.212 0.000 0.898 102 Q HN 0.062 nan 8.270 nan 0.000 0.430 103 V N 0.439 120.271 119.914 -0.137 0.000 2.287 103 V HA -0.309 3.814 4.120 0.005 0.000 0.248 103 V C 2.310 178.360 176.094 -0.074 0.000 1.053 103 V CA 2.012 64.240 62.300 -0.118 0.000 1.027 103 V CB -0.663 31.083 31.823 -0.129 0.000 0.646 103 V HN 0.477 nan 8.190 nan 0.000 0.447 104 M N 0.464 120.024 119.600 -0.065 0.000 2.108 104 M HA -0.197 4.286 4.480 0.005 0.000 0.261 104 M C 1.647 177.925 176.300 -0.037 0.000 1.066 104 M CA 1.925 57.198 55.300 -0.046 0.000 1.107 104 M CB -0.829 31.745 32.600 -0.044 0.000 1.356 104 M HN 0.313 nan 8.290 nan 0.000 0.406 105 D N -0.093 120.279 120.400 -0.045 0.000 2.092 105 D HA -0.151 4.493 4.640 0.005 0.000 0.193 105 D C 1.694 177.982 176.300 -0.020 0.000 0.994 105 D CA 1.815 55.794 54.000 -0.035 0.000 0.828 105 D CB -0.581 40.190 40.800 -0.049 0.000 0.963 105 D HN 0.598 nan 8.370 nan 0.000 0.450 106 N N 0.006 118.687 118.700 -0.032 0.000 2.142 106 N HA -0.120 4.624 4.740 0.005 0.000 0.186 106 N C 1.864 177.388 175.510 0.024 0.000 1.023 106 N CA 0.502 53.546 53.050 -0.011 0.000 0.852 106 N CB 0.117 38.581 38.487 -0.038 0.000 0.998 106 N HN 0.064 nan 8.380 nan 0.000 0.424 107 R N 0.653 121.155 120.500 0.004 0.000 2.082 107 R HA -0.141 4.203 4.340 0.005 0.000 0.234 107 R C 1.769 178.088 176.300 0.031 0.000 1.136 107 R CA 1.552 57.661 56.100 0.015 0.000 0.935 107 R CB -0.116 30.179 30.300 -0.009 0.000 0.842 107 R HN 0.092 nan 8.270 nan 0.000 0.430 108 M N 1.142 120.751 119.600 0.016 0.000 2.108 108 M HA -0.223 4.260 4.480 0.005 0.000 0.257 108 M C 2.130 178.463 176.300 0.055 0.000 1.071 108 M CA 1.743 57.056 55.300 0.021 0.000 1.093 108 M CB -0.885 31.718 32.600 0.005 0.000 1.345 108 M HN 0.246 nan 8.290 nan 0.000 0.403 109 Q N -0.835 119.012 119.800 0.078 0.000 2.061 109 Q HA -0.198 4.145 4.340 0.005 0.000 0.204 109 Q C 2.103 178.228 176.000 0.208 0.000 0.984 109 Q CA 1.420 57.313 55.803 0.150 0.000 0.846 109 Q CB -0.454 28.382 28.738 0.162 0.000 0.902 109 Q HN 0.373 nan 8.270 nan 0.000 0.421 110 L N 0.302 121.630 121.223 0.175 0.000 1.994 110 L HA -0.190 4.153 4.340 0.005 0.000 0.208 110 L C 1.916 178.815 176.870 0.048 0.000 1.071 110 L CA 1.425 56.287 54.840 0.037 0.000 0.745 110 L CB -0.505 41.585 42.059 0.052 0.000 0.892 110 L HN 0.170 nan 8.230 nan 0.000 0.431 111 I N -0.824 119.822 120.570 0.126 0.000 2.087 111 I HA -0.368 3.805 4.170 0.005 0.000 0.240 111 I C 2.513 178.727 176.117 0.162 0.000 1.054 111 I CA 1.520 62.919 61.300 0.164 0.000 1.311 111 I CB -1.141 36.880 38.000 0.035 0.000 1.024 111 I HN 0.315 nan 8.210 nan 0.000 0.402 112 M N -0.366 119.289 119.600 0.092 0.000 2.103 112 M HA -0.259 4.224 4.480 0.005 0.000 0.255 112 M C 2.438 178.819 176.300 0.133 0.000 1.074 112 M CA 1.927 57.285 55.300 0.097 0.000 1.090 112 M CB -1.445 31.204 32.600 0.082 0.000 1.325 112 M HN 0.376 nan 8.290 nan 0.000 0.403 113 L N -0.248 121.009 121.223 0.057 0.000 2.005 113 L HA -0.168 4.176 4.340 0.005 0.000 0.207 113 L C 2.363 179.404 176.870 0.286 0.000 1.072 113 L CA 1.764 56.596 54.840 -0.014 0.000 0.744 113 L CB -0.792 40.979 42.059 -0.480 0.000 0.895 113 L HN 0.311 nan 8.230 nan 0.000 0.433 114 C N -0.436 119.072 119.300 0.346 0.000 2.413 114 C HA -0.103 4.360 4.460 0.005 0.000 0.292 114 C C 1.670 176.652 174.990 -0.012 0.000 1.435 114 C CA 0.346 59.558 59.018 0.323 0.000 1.791 114 C CB -1.895 25.788 27.740 -0.096 0.000 1.784 114 C HN 0.637 nan 8.230 nan 0.000 0.548 115 Y N -0.268 120.065 120.300 0.055 0.000 2.584 115 Y HA 0.283 4.836 4.550 0.004 0.000 0.254 115 Y C 0.796 176.721 175.900 0.042 0.000 1.177 115 Y CA -0.467 57.636 58.100 0.004 0.000 1.216 115 Y CB -0.476 37.986 38.460 0.004 0.000 1.172 115 Y HN 0.159 nan 8.280 nan 0.000 0.529 116 N N 2.516 121.340 118.700 0.207 0.000 2.482 116 N HA 0.110 4.853 4.740 0.005 0.000 0.242 116 N C -1.899 173.694 175.510 0.138 0.000 1.100 116 N CA -2.404 50.744 53.050 0.164 0.000 0.946 116 N CB 1.072 39.646 38.487 0.145 0.000 1.227 116 N HN -0.038 nan 8.380 nan 0.000 0.508 117 P HA -0.224 nan 4.420 nan 0.000 0.222 117 P C 0.405 177.750 177.300 0.075 0.000 1.157 117 P CA 1.387 64.510 63.100 0.038 0.000 0.905 117 P CB 0.243 31.961 31.700 0.030 0.000 0.792 118 D N -2.225 118.226 120.400 0.085 0.000 2.355 118 D HA 0.002 4.645 4.640 0.005 0.000 0.253 118 D C 1.302 177.671 176.300 0.115 0.000 1.187 118 D CA -0.248 53.801 54.000 0.081 0.000 0.900 118 D CB -1.007 39.824 40.800 0.051 0.000 0.915 118 D HN -0.021 nan 8.370 nan 0.000 0.516 119 F N 1.719 121.657 119.950 -0.020 0.000 2.123 119 F HA -0.358 4.172 4.527 0.006 0.000 0.302 119 F C 2.328 178.123 175.800 -0.007 0.000 1.251 119 F CA 1.864 59.851 58.000 -0.023 0.000 1.236 119 F CB -0.105 38.871 39.000 -0.039 0.000 0.927 119 F HN -0.037 nan 8.300 nan 0.000 0.554 120 E N 0.373 120.722 120.200 0.250 0.000 2.370 120 E HA -0.353 4.000 4.350 0.005 0.000 0.232 120 E C 2.096 178.697 176.600 0.002 0.000 1.117 120 E CA 2.148 58.612 56.400 0.106 0.000 0.963 120 E CB -0.532 29.238 29.700 0.117 0.000 0.810 120 E HN 0.495 nan 8.360 nan 0.000 0.464 121 K N -0.296 120.108 120.400 0.006 0.000 1.984 121 K HA -0.156 4.167 4.320 0.005 0.000 0.209 121 K C 2.329 178.909 176.600 -0.032 0.000 1.046 121 K CA 1.551 57.835 56.287 -0.005 0.000 0.934 121 K CB -0.119 32.386 32.500 0.009 0.000 0.717 121 K HN -0.013 nan 8.250 nan 0.000 0.438 122 Q N 0.662 120.425 119.800 -0.062 0.000 2.311 122 Q HA -0.044 4.299 4.340 0.005 0.000 0.203 122 Q C 1.513 177.445 176.000 -0.112 0.000 0.954 122 Q CA 0.863 56.628 55.803 -0.064 0.000 0.885 122 Q CB 0.241 28.957 28.738 -0.035 0.000 0.963 122 Q HN 0.067 nan 8.270 nan 0.000 0.471 123 K N 0.168 120.393 120.400 -0.291 0.000 2.444 123 K HA -0.150 4.174 4.320 0.005 0.000 0.200 123 K C -1.426 175.125 176.600 -0.081 0.000 1.045 123 K CA 1.047 57.118 56.287 -0.360 0.000 0.934 123 K CB -0.069 32.113 32.500 -0.530 0.000 0.756 123 K HN 0.293 nan 8.250 nan 0.000 0.477 124 P HA 0.066 nan 4.420 nan 0.000 0.220 124 P C 0.714 178.042 177.300 0.046 0.000 1.115 124 P CA 0.329 63.436 63.100 0.012 0.000 0.942 124 P CB 0.243 31.938 31.700 -0.008 0.000 0.888 125 E N -0.694 119.532 120.200 0.042 0.000 2.204 125 E HA -0.123 4.230 4.350 0.005 0.000 0.194 125 E C 1.696 178.331 176.600 0.058 0.000 0.989 125 E CA 0.725 57.148 56.400 0.038 0.000 0.824 125 E CB -0.435 29.281 29.700 0.027 0.000 0.756 125 E HN 0.176 nan 8.360 nan 0.000 0.477 126 F N 1.321 121.247 119.950 -0.041 0.000 2.113 126 F HA -0.136 4.394 4.527 0.006 0.000 0.297 126 F C 1.974 177.781 175.800 0.012 0.000 1.103 126 F CA 1.088 59.070 58.000 -0.029 0.000 1.248 126 F CB -0.243 38.719 39.000 -0.064 0.000 0.999 126 F HN -0.107 nan 8.300 nan 0.000 0.475 127 L N 0.115 121.505 121.223 0.278 0.000 2.450 127 L HA -0.168 4.175 4.340 0.005 0.000 0.224 127 L C 2.033 178.910 176.870 0.012 0.000 1.149 127 L CA 0.855 55.804 54.840 0.182 0.000 0.816 127 L CB -0.781 41.375 42.059 0.163 0.000 0.932 127 L HN 0.010 nan 8.230 nan 0.000 0.449 128 K N -0.018 120.368 120.400 -0.024 0.000 2.211 128 K HA -0.092 4.231 4.320 0.005 0.000 0.203 128 K C 2.180 178.729 176.600 -0.084 0.000 1.050 128 K CA 1.547 57.810 56.287 -0.039 0.000 0.945 128 K CB -0.472 32.011 32.500 -0.027 0.000 0.732 128 K HN 0.444 nan 8.250 nan 0.000 0.451 129 T N -2.300 112.140 114.554 -0.189 0.000 3.065 129 T HA 0.125 4.478 4.350 0.005 0.000 0.252 129 T C 1.719 176.302 174.700 -0.195 0.000 1.099 129 T CA 0.120 62.090 62.100 -0.215 0.000 1.063 129 T CB -0.238 68.440 68.868 -0.316 0.000 0.948 129 T HN 0.044 nan 8.240 nan 0.000 0.506 130 I N 1.733 122.199 120.570 -0.173 0.000 2.361 130 I HA -0.006 4.167 4.170 0.005 0.000 0.251 130 I C -0.736 175.389 176.117 0.014 0.000 1.133 130 I CA 0.713 61.970 61.300 -0.072 0.000 1.413 130 I CB -1.136 36.884 38.000 0.033 0.000 1.073 130 I HN 0.219 nan 8.210 nan 0.000 0.424 131 P HA -0.126 nan 4.420 nan 0.000 0.225 131 P C 1.445 178.806 177.300 0.101 0.000 1.156 131 P CA 1.185 64.379 63.100 0.157 0.000 0.787 131 P CB 0.026 31.826 31.700 0.166 0.000 0.802 132 E N 0.187 120.396 120.200 0.015 0.000 2.112 132 E HA -0.120 4.233 4.350 0.005 0.000 0.190 132 E C 1.742 178.297 176.600 -0.075 0.000 0.979 132 E CA 0.790 57.179 56.400 -0.019 0.000 0.814 132 E CB -0.010 29.670 29.700 -0.033 0.000 0.762 132 E HN 0.126 nan 8.360 nan 0.000 0.460 133 K N 0.154 120.501 120.400 -0.088 0.000 2.020 133 K HA -0.174 4.150 4.320 0.005 0.000 0.212 133 K C 2.219 178.729 176.600 -0.150 0.000 1.050 133 K CA 1.750 57.972 56.287 -0.108 0.000 0.929 133 K CB -0.131 32.310 32.500 -0.098 0.000 0.714 133 K HN 0.197 nan 8.250 nan 0.000 0.443 134 M N 0.837 120.328 119.600 -0.181 0.000 2.117 134 M HA -0.153 4.330 4.480 0.005 0.000 0.262 134 M C 2.181 178.006 176.300 -0.792 0.000 1.065 134 M CA 1.525 56.591 55.300 -0.390 0.000 1.114 134 M CB -0.883 31.550 32.600 -0.280 0.000 1.361 134 M HN -0.016 nan 8.290 nan 0.000 0.408 135 K N 0.862 120.836 120.400 -0.709 0.000 2.063 135 K HA -0.010 4.313 4.320 0.005 0.000 0.208 135 K C 0.952 177.392 176.600 -0.267 0.000 1.048 135 K CA 0.663 56.629 56.287 -0.536 0.000 0.928 135 K CB -0.376 32.093 32.500 -0.052 0.000 0.713 135 K HN 0.216 nan 8.250 nan 0.000 0.442 139 E N 0.701 120.902 120.200 0.001 0.000 2.072 139 E HA -0.078 4.276 4.350 0.005 0.000 0.191 139 E C 1.660 178.285 176.600 0.041 0.000 0.985 139 E CA 1.427 57.842 56.400 0.025 0.000 0.801 139 E CB -0.253 29.471 29.700 0.041 0.000 0.750 139 E HN 0.577 nan 8.360 nan 0.000 0.452 140 F N 2.020 121.935 119.950 -0.060 0.000 2.069 140 F HA -0.209 4.321 4.527 0.005 0.000 0.298 140 F C 2.207 177.928 175.800 -0.131 0.000 1.113 140 F CA 1.208 59.179 58.000 -0.048 0.000 1.214 140 F CB -0.253 38.763 39.000 0.027 0.000 0.978 140 F HN -0.017 nan 8.300 nan 0.000 0.474 141 L N 0.430 121.491 121.223 -0.269 0.000 2.093 141 L HA 0.142 4.485 4.340 0.005 0.000 0.208 141 L C 1.862 178.467 176.870 -0.442 0.000 1.085 141 L CA 1.572 56.026 54.840 -0.643 0.000 0.755 141 L CB -1.297 40.214 42.059 -0.913 0.000 0.904 141 L HN 0.495 nan 8.230 nan 0.000 0.435 142 G N -0.175 108.466 108.800 -0.266 0.000 2.660 142 G HA2 -0.443 3.521 3.960 0.005 0.000 0.321 142 G HA3 -0.443 3.521 3.960 0.005 0.000 0.321 142 G C 1.047 175.832 174.900 -0.191 0.000 1.246 142 G CA 0.663 45.652 45.100 -0.185 0.000 1.000 142 G HN 0.362 nan 8.290 nan 0.000 0.550 143 K N 1.304 121.598 120.400 -0.176 0.000 2.374 143 K HA 0.122 4.445 4.320 0.005 0.000 0.196 143 K C 1.291 177.774 176.600 -0.194 0.000 1.023 143 K CA -0.104 56.088 56.287 -0.158 0.000 1.103 143 K CB 0.357 32.790 32.500 -0.111 0.000 0.848 143 K HN 0.412 nan 8.250 nan 0.000 0.528 144 R N 1.482 121.832 120.500 -0.249 0.000 2.643 144 R HA 0.002 4.345 4.340 0.005 0.000 0.270 144 R C -1.535 174.578 176.300 -0.311 0.000 1.061 144 R CA -1.135 54.817 56.100 -0.247 0.000 1.107 144 R CB 0.132 30.270 30.300 -0.270 0.000 0.999 144 R HN -0.092 nan 8.270 nan 0.000 0.460 145 P HA -0.102 nan 4.420 nan 0.000 0.218 145 P C -0.555 176.264 177.300 -0.801 0.000 1.152 145 P CA 1.190 63.920 63.100 -0.616 0.000 0.826 145 P CB 0.254 31.524 31.700 -0.716 0.000 0.790 146 W N -2.600 118.693 121.300 -0.012 0.000 2.781 146 W HA 0.424 5.087 4.660 0.006 0.000 0.345 146 W C 0.964 177.419 176.519 -0.108 0.000 1.085 146 W CA -1.023 56.354 57.345 0.054 0.000 1.198 146 W CB 0.341 29.894 29.460 0.155 0.000 1.423 146 W HN -0.280 nan 8.180 nan 0.000 0.532 147 F N 1.335 121.408 119.950 0.204 0.000 2.154 147 F HA -0.258 4.272 4.527 0.006 0.000 0.301 147 F C 2.190 178.058 175.800 0.114 0.000 1.087 147 F CA 2.332 60.386 58.000 0.090 0.000 1.274 147 F CB -0.483 38.569 39.000 0.088 0.000 1.009 147 F HN 0.509 nan 8.300 nan 0.000 0.485 148 A N -1.206 121.791 122.820 0.295 0.000 2.095 148 A HA 0.547 4.870 4.320 0.005 0.000 0.212 148 A C 1.476 179.125 177.584 0.109 0.000 1.162 148 A CA 1.087 53.243 52.037 0.200 0.000 0.753 148 A CB -0.488 18.629 19.000 0.194 0.000 0.840 148 A HN 0.448 nan 8.150 nan 0.000 0.468 149 G N -1.107 107.771 108.800 0.129 0.000 2.591 149 G HA2 0.151 4.114 3.960 0.005 0.000 0.104 149 G HA3 0.151 4.114 3.960 0.005 0.000 0.104 149 G C -0.649 174.354 174.900 0.172 0.000 1.097 149 G CA 0.394 45.545 45.100 0.085 0.000 1.076 149 G HN -0.099 nan 8.290 nan 0.000 0.485 150 D N 0.824 121.323 120.400 0.165 0.000 2.289 150 D HA 0.083 4.726 4.640 0.005 0.000 0.207 150 D C 1.075 177.614 176.300 0.399 0.000 0.966 150 D CA 0.881 55.018 54.000 0.228 0.000 0.868 150 D CB 0.315 41.190 40.800 0.126 0.000 0.943 150 D HN 0.506 nan 8.370 nan 0.000 0.514 151 K N 1.158 121.716 120.400 0.264 0.000 2.159 151 K HA 0.312 4.636 4.320 0.005 0.000 0.266 151 K C -0.261 176.302 176.600 -0.062 0.000 0.975 151 K CA -0.529 55.833 56.287 0.124 0.000 0.865 151 K CB 2.196 34.736 32.500 0.068 0.000 1.087 151 K HN -0.309 nan 8.250 nan 0.000 0.446 152 V N 2.961 122.566 119.914 -0.515 0.000 2.872 152 V HA 0.106 4.229 4.120 0.005 0.000 0.307 152 V C 0.681 176.685 176.094 -0.151 0.000 1.072 152 V CA 0.332 62.195 62.300 -0.727 0.000 1.148 152 V CB 0.863 32.098 31.823 -0.980 0.000 0.954 152 V HN 1.123 nan 8.190 nan 0.000 0.490 156 D N 0.898 121.458 120.400 0.267 0.000 2.183 156 D HA -0.000 4.643 4.640 0.005 0.000 0.203 156 D C 1.744 177.987 176.300 -0.096 0.000 0.969 156 D CA 1.825 55.980 54.000 0.258 0.000 0.842 156 D CB -0.012 41.043 40.800 0.424 0.000 0.957 156 D HN 0.563 nan 8.370 nan 0.000 0.484 157 F N 1.297 121.257 119.950 0.018 0.000 2.069 157 F HA -0.152 4.377 4.527 0.004 0.000 0.298 157 F C 2.518 178.202 175.800 -0.194 0.000 1.113 157 F CA 0.864 58.808 58.000 -0.093 0.000 1.214 157 F CB -0.703 38.336 39.000 0.064 0.000 0.978 157 F HN -0.092 nan 8.300 nan 0.000 0.474 158 L N -0.710 120.533 121.223 0.034 0.000 2.017 158 L HA -0.078 4.266 4.340 0.005 0.000 0.208 158 L C 1.883 178.665 176.870 -0.147 0.000 1.073 158 L CA 0.481 55.290 54.840 -0.052 0.000 0.745 158 L CB -1.335 40.696 42.059 -0.047 0.000 0.894 158 L HN 0.089 nan 8.230 nan 0.000 0.432 162 I N 1.754 122.313 120.570 -0.019 0.000 2.179 162 I HA -0.138 4.035 4.170 0.005 0.000 0.242 162 I C 2.365 178.511 176.117 0.049 0.000 1.088 162 I CA 1.044 62.345 61.300 0.002 0.000 1.357 162 I CB -0.668 37.301 38.000 -0.051 0.000 1.051 162 I HN 0.244 nan 8.210 nan 0.000 0.409 163 L N 0.152 121.400 121.223 0.042 0.000 1.994 163 L HA -0.270 4.074 4.340 0.005 0.000 0.208 163 L C 2.307 179.268 176.870 0.152 0.000 1.071 163 L CA 1.878 56.773 54.840 0.092 0.000 0.745 163 L CB -0.700 41.436 42.059 0.129 0.000 0.892 163 L HN 0.223 nan 8.230 nan 0.000 0.431 164 D N -0.366 120.122 120.400 0.147 0.000 2.123 164 D HA -0.198 4.446 4.640 0.005 0.000 0.196 164 D C 1.489 177.947 176.300 0.264 0.000 0.992 164 D CA 0.788 54.919 54.000 0.220 0.000 0.833 164 D CB 0.038 40.953 40.800 0.192 0.000 0.954 164 D HN 0.346 nan 8.370 nan 0.000 0.455 168 I N 1.507 122.234 120.570 0.261 0.000 2.248 168 I HA -0.295 3.878 4.170 0.005 0.000 0.248 168 I C 2.198 178.459 176.117 0.240 0.000 1.107 168 I CA 1.977 63.414 61.300 0.228 0.000 1.373 168 I CB -0.342 37.886 38.000 0.379 0.000 1.055 168 I HN 0.232 nan 8.210 nan 0.000 0.418 169 F N 1.370 121.384 119.950 0.107 0.000 2.187 169 F HA -0.104 4.426 4.527 0.004 0.000 0.295 169 F C 1.376 177.068 175.800 -0.180 0.000 1.091 169 F CA 0.956 58.855 58.000 -0.167 0.000 1.308 169 F CB 0.268 39.303 39.000 0.058 0.000 1.030 169 F HN -0.059 nan 8.300 nan 0.000 0.487 170 E N 0.172 120.407 120.200 0.058 0.000 2.914 170 E HA 0.295 4.648 4.350 0.005 0.000 0.246 170 E C -2.201 174.450 176.600 0.085 0.000 1.146 170 E CA -2.802 53.604 56.400 0.010 0.000 0.803 170 E CB 0.698 30.485 29.700 0.144 0.000 1.409 170 E HN -0.057 nan 8.360 nan 0.000 0.392 171 P HA -0.262 nan 4.420 nan 0.000 0.219 171 P C 0.685 178.059 177.300 0.123 0.000 1.149 171 P CA 1.745 64.806 63.100 -0.064 0.000 0.835 171 P CB 0.210 31.839 31.700 -0.118 0.000 0.778 172 K N -0.451 120.019 120.400 0.115 0.000 2.356 172 K HA -0.015 4.308 4.320 0.005 0.000 0.195 172 K C 1.950 178.647 176.600 0.163 0.000 1.037 172 K CA 0.798 57.157 56.287 0.121 0.000 1.014 172 K CB -1.083 31.451 32.500 0.057 0.000 0.815 172 K HN 0.213 nan 8.250 nan 0.000 0.507 173 C N 0.259 119.688 119.300 0.215 0.000 2.389 173 C HA -0.049 4.415 4.460 0.005 0.000 0.294 173 C C 1.646 176.820 174.990 0.308 0.000 1.318 173 C CA 0.151 59.320 59.018 0.251 0.000 1.822 173 C CB -1.052 26.845 27.740 0.261 0.000 1.938 173 C HN 0.518 nan 8.230 nan 0.000 0.531 174 L N 0.490 121.863 121.223 0.250 0.000 2.731 174 L HA 0.273 4.616 4.340 0.005 0.000 0.240 174 L C 1.749 178.693 176.870 0.124 0.000 1.120 174 L CA 0.896 55.875 54.840 0.232 0.000 0.913 174 L CB -0.243 41.819 42.059 0.005 0.000 1.213 174 L HN 0.199 nan 8.230 nan 0.000 0.515 175 D N 0.368 120.802 120.400 0.057 0.000 2.182 175 D HA -0.151 4.492 4.640 0.005 0.000 0.201 175 D C 2.035 178.248 176.300 -0.146 0.000 0.986 175 D CA 1.353 55.342 54.000 -0.018 0.000 0.847 175 D CB 0.086 40.883 40.800 -0.005 0.000 0.942 175 D HN 0.316 nan 8.370 nan 0.000 0.467 176 A N -0.090 122.511 122.820 -0.364 0.000 2.167 176 A HA 0.029 4.353 4.320 0.005 0.000 0.214 176 A C 0.363 177.457 177.584 -0.816 0.000 1.151 176 A CA 0.189 51.809 52.037 -0.695 0.000 0.735 176 A CB -0.314 18.074 19.000 -1.020 0.000 0.802 176 A HN 0.103 nan 8.150 nan 0.000 0.467 177 F N -0.726 119.231 119.950 0.013 0.000 2.449 177 F HA 0.362 4.892 4.527 0.005 0.000 0.344 177 F C -1.993 173.810 175.800 0.005 0.000 1.180 177 F CA -2.618 55.388 58.000 0.009 0.000 1.209 177 F CB 0.975 39.986 39.000 0.018 0.000 1.440 177 F HN -0.021 nan 8.300 nan 0.000 0.526 178 P HA -0.213 nan 4.420 nan 0.000 0.216 178 P C 1.555 178.897 177.300 0.069 0.000 1.150 178 P CA 1.507 64.644 63.100 0.062 0.000 0.843 178 P CB 0.161 31.873 31.700 0.020 0.000 0.787 179 N N 0.418 119.162 118.700 0.073 0.000 2.205 179 N HA -0.159 4.584 4.740 0.005 0.000 0.186 179 N C 1.616 177.167 175.510 0.068 0.000 1.015 179 N CA 1.418 54.486 53.050 0.030 0.000 0.862 179 N CB -1.423 37.050 38.487 -0.023 0.000 0.986 179 N HN 0.223 nan 8.380 nan 0.000 0.429 180 L N -0.260 121.038 121.223 0.126 0.000 2.217 180 L HA 0.032 4.375 4.340 0.005 0.000 0.211 180 L C 2.324 179.314 176.870 0.200 0.000 1.107 180 L CA 0.952 55.901 54.840 0.181 0.000 0.783 180 L CB -0.209 41.948 42.059 0.164 0.000 0.919 180 L HN 0.167 nan 8.230 nan 0.000 0.442 181 K N -0.380 120.092 120.400 0.120 0.000 2.186 181 K HA -0.080 4.244 4.320 0.005 0.000 0.202 181 K C 1.554 178.191 176.600 0.062 0.000 1.052 181 K CA 0.751 57.076 56.287 0.063 0.000 0.965 181 K CB 0.057 32.579 32.500 0.037 0.000 0.746 181 K HN 0.182 nan 8.250 nan 0.000 0.457 182 D N 0.692 121.132 120.400 0.066 0.000 2.144 182 D HA -0.161 4.483 4.640 0.005 0.000 0.200 182 D C 1.620 177.938 176.300 0.029 0.000 0.978 182 D CA 0.865 54.881 54.000 0.026 0.000 0.833 182 D CB -0.155 40.640 40.800 -0.007 0.000 0.961 182 D HN 0.058 nan 8.370 nan 0.000 0.470 183 F N 1.856 121.765 119.950 -0.068 0.000 2.069 183 F HA -0.159 4.372 4.527 0.006 0.000 0.298 183 F C 2.147 177.981 175.800 0.057 0.000 1.113 183 F CA 1.169 59.135 58.000 -0.056 0.000 1.214 183 F CB -0.586 38.422 39.000 0.014 0.000 0.978 183 F HN -0.133 nan 8.300 nan 0.000 0.474 184 L N 0.176 121.301 121.223 -0.163 0.000 2.013 184 L HA -0.287 4.056 4.340 0.005 0.000 0.212 184 L C 2.811 179.611 176.870 -0.117 0.000 1.073 184 L CA 1.560 56.277 54.840 -0.205 0.000 0.753 184 L CB -1.441 40.602 42.059 -0.027 0.000 0.890 184 L HN 0.326 nan 8.230 nan 0.000 0.432 185 A N -0.258 122.528 122.820 -0.058 0.000 1.933 185 A HA -0.235 4.089 4.320 0.005 0.000 0.218 185 A C 2.438 180.002 177.584 -0.033 0.000 1.175 185 A CA 1.691 53.714 52.037 -0.024 0.000 0.628 185 A CB -0.546 18.448 19.000 -0.010 0.000 0.814 185 A HN 0.354 nan 8.150 nan 0.000 0.444 186 R N -1.940 118.513 120.500 -0.078 0.000 2.090 186 R HA -0.088 4.255 4.340 0.005 0.000 0.228 186 R C 1.918 178.294 176.300 0.127 0.000 1.110 186 R CA 1.562 57.633 56.100 -0.048 0.000 0.973 186 R CB -0.346 29.813 30.300 -0.235 0.000 0.869 186 R HN 0.512 nan 8.270 nan 0.000 0.440 187 F N 1.726 121.581 119.950 -0.158 0.000 2.163 187 F HA -0.043 4.486 4.527 0.003 0.000 0.297 187 F C 1.714 177.451 175.800 -0.105 0.000 1.094 187 F CA 1.493 59.432 58.000 -0.102 0.000 1.290 187 F CB 0.042 38.777 39.000 -0.441 0.000 1.017 187 F HN 0.031 nan 8.300 nan 0.000 0.483 188 E N -0.186 120.037 120.200 0.037 0.000 2.209 188 E HA -0.155 4.198 4.350 0.005 0.000 0.196 188 E C 2.385 178.947 176.600 -0.063 0.000 0.993 188 E CA 0.871 57.262 56.400 -0.015 0.000 0.819 188 E CB -0.556 29.170 29.700 0.043 0.000 0.745 188 E HN 0.590 nan 8.360 nan 0.000 0.477 189 G N 1.162 109.939 108.800 -0.039 0.000 2.421 189 G HA2 -0.097 3.866 3.960 0.005 0.000 0.217 189 G HA3 -0.097 3.866 3.960 0.005 0.000 0.217 189 G C 0.682 175.556 174.900 -0.044 0.000 1.143 189 G CA -0.205 44.883 45.100 -0.021 0.000 0.784 189 G HN 0.063 nan 8.290 nan 0.000 0.541 190 L N 1.169 122.335 121.223 -0.095 0.000 2.678 190 L HA -0.082 4.262 4.340 0.005 0.000 0.285 190 L C 2.038 178.843 176.870 -0.108 0.000 1.233 190 L CA -0.064 54.703 54.840 -0.121 0.000 0.920 190 L CB 0.392 42.284 42.059 -0.278 0.000 1.176 190 L HN 0.258 nan 8.230 nan 0.000 0.495 191 K N 4.362 124.726 120.400 -0.060 0.000 2.059 191 K HA -0.225 4.098 4.320 0.005 0.000 0.212 191 K C 1.626 178.193 176.600 -0.054 0.000 1.050 191 K CA 2.075 58.334 56.287 -0.046 0.000 0.927 191 K CB 0.084 32.569 32.500 -0.025 0.000 0.714 191 K HN 0.650 nan 8.250 nan 0.000 0.447 192 K N 0.152 120.512 120.400 -0.066 0.000 2.288 192 K HA -0.051 4.272 4.320 0.005 0.000 0.201 192 K C 2.059 178.621 176.600 -0.064 0.000 1.048 192 K CA 0.771 57.024 56.287 -0.057 0.000 0.956 192 K CB -0.028 32.441 32.500 -0.053 0.000 0.746 192 K HN 0.204 nan 8.250 nan 0.000 0.461 193 I N 2.342 122.846 120.570 -0.111 0.000 2.233 193 I HA -0.193 3.980 4.170 0.005 0.000 0.243 193 I C 2.205 178.287 176.117 -0.058 0.000 1.093 193 I CA 1.214 62.439 61.300 -0.126 0.000 1.380 193 I CB -1.289 36.523 38.000 -0.314 0.000 1.067 193 I HN 0.101 nan 8.210 nan 0.000 0.413 194 S N 1.502 117.169 115.700 -0.055 0.000 2.365 194 S HA -0.109 4.364 4.470 0.005 0.000 0.225 194 S C 1.449 176.047 174.600 -0.003 0.000 1.039 194 S CA 1.058 59.246 58.200 -0.019 0.000 1.033 194 S CB -0.749 62.440 63.200 -0.018 0.000 0.887 194 S HN 0.512 nan 8.310 nan 0.000 0.447 198 K N 1.463 121.884 120.400 0.035 0.000 2.374 198 K HA 0.183 4.506 4.320 0.005 0.000 0.196 198 K C 0.752 177.367 176.600 0.025 0.000 1.023 198 K CA 0.116 56.421 56.287 0.029 0.000 1.103 198 K CB 0.502 33.015 32.500 0.022 0.000 0.848 198 K HN 0.334 nan 8.250 nan 0.000 0.528 199 S N 0.215 115.930 115.700 0.026 0.000 2.576 199 S HA 0.005 4.479 4.470 0.005 0.000 0.276 199 S C 1.481 176.093 174.600 0.020 0.000 1.339 199 S CA -0.188 58.025 58.200 0.021 0.000 1.039 199 S CB 1.677 64.890 63.200 0.021 0.000 0.902 199 S HN 0.219 nan 8.310 nan 0.000 0.516 200 S N 3.075 118.785 115.700 0.015 0.000 2.368 200 S HA -0.163 4.311 4.470 0.005 0.000 0.225 200 S C 1.120 175.728 174.600 0.013 0.000 1.030 200 S CA 0.606 58.813 58.200 0.013 0.000 0.999 200 S CB -0.854 62.352 63.200 0.010 0.000 0.844 200 S HN 0.963 nan 8.310 nan 0.000 0.459 204 S N -1.073 114.598 115.700 -0.048 0.000 2.393 204 S HA -0.172 4.301 4.470 0.005 0.000 0.235 204 S C 0.975 175.443 174.600 -0.220 0.000 1.061 204 S CA 1.989 60.140 58.200 -0.082 0.000 1.129 204 S CB -0.283 62.932 63.200 0.024 0.000 1.011 204 S HN 0.606 nan 8.310 nan 0.000 0.436 205 T N 3.043 117.518 114.554 -0.131 0.000 2.948 205 T HA 0.653 5.006 4.350 0.005 0.000 0.285 205 T C -2.974 171.650 174.700 -0.128 0.000 1.019 205 T CA -1.778 60.236 62.100 -0.143 0.000 1.013 205 T CB 1.772 70.593 68.868 -0.078 0.000 1.117 205 T HN 0.193 nan 8.240 nan 0.000 0.533 206 P HA 0.479 nan 4.420 nan 0.000 0.308 206 P C 0.437 177.584 177.300 -0.255 0.000 1.457 206 P CA -0.643 62.352 63.100 -0.174 0.000 1.041 206 P CB 0.884 32.530 31.700 -0.091 0.000 1.101 207 I N 1.753 122.051 120.570 -0.454 0.000 2.290 207 I HA -0.242 3.932 4.170 0.005 0.000 0.253 207 I C 0.852 176.772 176.117 -0.329 0.000 1.112 207 I CA 1.787 62.815 61.300 -0.453 0.000 1.377 207 I CB -1.079 36.554 38.000 -0.612 0.000 1.060 207 I HN 0.228 nan 8.210 nan 0.000 0.428 208 F N -0.053 119.886 119.950 -0.018 0.000 2.458 208 F HA 0.668 5.199 4.527 0.007 0.000 0.330 208 F C 0.854 176.625 175.800 -0.050 0.000 1.082 208 F CA -1.546 56.478 58.000 0.040 0.000 0.995 208 F CB 0.250 39.343 39.000 0.156 0.000 1.170 208 F HN -0.182 nan 8.300 nan 0.000 0.478 209 S N 1.418 117.228 115.700 0.183 0.000 2.496 209 S HA 0.370 4.843 4.470 0.005 0.000 0.260 209 S C 1.145 175.705 174.600 -0.067 0.000 1.122 209 S CA -0.722 57.485 58.200 0.010 0.000 1.019 209 S CB 0.343 63.502 63.200 -0.069 0.000 1.226 209 S HN 0.628 nan 8.310 nan 0.000 0.502 210 K N 0.499 120.836 120.400 -0.105 0.000 2.026 210 K HA -0.028 4.295 4.320 0.005 0.000 0.208 210 K C 1.973 178.457 176.600 -0.194 0.000 1.048 210 K CA 0.970 57.171 56.287 -0.143 0.000 0.929 210 K CB -1.072 31.357 32.500 -0.118 0.000 0.713 210 K HN 0.209 nan 8.250 nan 0.000 0.439 211 L N 1.801 122.936 121.223 -0.148 0.000 2.270 211 L HA -0.160 4.184 4.340 0.005 0.000 0.217 211 L C 1.309 177.843 176.870 -0.561 0.000 1.107 211 L CA 1.087 55.825 54.840 -0.169 0.000 0.772 211 L CB -1.163 40.975 42.059 0.133 0.000 0.902 211 L HN 0.175 nan 8.230 nan 0.000 0.439 212 A N -0.662 121.696 122.820 -0.770 0.000 2.555 212 A HA 0.038 4.362 4.320 0.005 0.000 0.233 212 A C 1.226 178.318 177.584 -0.821 0.000 1.060 212 A CA -0.074 51.288 52.037 -1.124 0.000 0.759 212 A CB 0.260 18.821 19.000 -0.731 0.000 0.995 212 A HN 0.281 nan 8.150 nan 0.000 0.506 213 Q N 0.141 119.388 119.800 -0.922 0.000 2.084 213 Q HA 0.005 4.348 4.340 0.005 0.000 0.194 213 Q C 0.180 175.597 176.000 -0.970 0.000 0.969 213 Q CA 0.998 56.271 55.803 -0.884 0.000 0.829 213 Q CB -0.173 27.984 28.738 -0.969 0.000 0.904 213 Q HN 0.836 nan 8.270 nan 0.000 0.464 214 W N 1.765 122.267 121.300 -1.331 0.000 2.283 214 W HA 0.480 5.146 4.660 0.009 0.000 0.317 214 W C -0.473 175.623 176.519 -0.704 0.000 1.042 214 W CA -0.661 56.167 57.345 -0.861 0.000 1.348 214 W CB 0.734 29.921 29.460 -0.456 0.000 1.216 214 W HN 0.094 nan 8.180 nan 0.000 0.404 215 S N 4.515 119.558 115.700 -1.095 0.000 4.017 215 S HA -0.241 4.232 4.470 0.005 0.000 0.565 215 S C 0.226 174.516 174.600 -0.518 0.000 0.723 215 S CA 0.729 58.384 58.200 -0.909 0.000 1.352 215 S CB -1.927 60.594 63.200 -1.131 0.000 0.795 215 S HN 0.848 nan 8.310 nan 0.000 0.742 216 N N 1.309 119.768 118.700 -0.401 0.000 2.378 216 N HA 0.271 5.014 4.740 0.005 0.000 0.243 216 N C 0.041 175.434 175.510 -0.195 0.000 1.137 216 N CA -0.725 52.148 53.050 -0.295 0.000 0.862 216 N CB 0.277 38.592 38.487 -0.286 0.000 1.116 216 N HN 0.444 nan 8.380 nan 0.000 0.499 217 K N 0.000 120.292 120.400 -0.179 0.000 2.780 217 K HA 0.000 4.323 4.320 0.005 0.000 0.191 217 K CA 0.000 56.212 56.287 -0.124 0.000 0.838 217 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543