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 3bqz_1_B DATA FIRST_RESID 4 DATA SEQUENCE KDKILGVAKE LFIKNGYNAT TTGEIVKLSE SSKGNLYYHF KTKENLFLEI DATA SEQUENCE LNIEESKWQE QWKKEQIKAK TNREKFYLYN ELSLTTQYYY PLQNAIIEFY DATA SEQUENCE TEYXXTNXIN EXMNKLENKY IDAYHVIFKE GNLNGEWSIN DVNAVSKIAA DATA SEQUENCE NAVNGIVTFT HEQNINERIK LMNKFSQIFL NGLS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.623 176.600 0.038 0.000 0.988 4 K CA 0.000 56.120 56.287 -0.278 0.000 0.838 4 K CB 0.000 32.081 32.500 -0.698 0.000 1.064 5 D N 0.988 121.390 120.400 0.002 0.000 2.277 5 D HA -0.012 4.628 4.640 0.000 0.000 0.208 5 D C 1.756 178.076 176.300 0.033 0.000 0.962 5 D CA 1.520 55.539 54.000 0.031 0.000 0.865 5 D CB 0.573 41.382 40.800 0.014 0.000 0.939 5 D HN 0.399 nan 8.370 nan 0.000 0.510 6 K N 0.606 121.025 120.400 0.031 0.000 2.155 6 K HA 0.003 4.324 4.320 0.000 0.000 0.203 6 K C 2.164 178.774 176.600 0.016 0.000 1.052 6 K CA 0.699 56.999 56.287 0.022 0.000 0.948 6 K CB -0.787 31.727 32.500 0.023 0.000 0.728 6 K HN 0.223 nan 8.250 nan 0.000 0.448 7 I N 0.301 120.902 120.570 0.050 0.000 2.353 7 I HA -0.145 4.025 4.170 0.000 0.000 0.248 7 I C 2.456 178.522 176.117 -0.086 0.000 1.119 7 I CA 0.873 62.185 61.300 0.020 0.000 1.417 7 I CB -0.119 37.986 38.000 0.174 0.000 1.078 7 I HN 0.171 nan 8.210 nan 0.000 0.421 8 L N 0.479 121.676 121.223 -0.043 0.000 2.093 8 L HA -0.088 4.252 4.340 0.000 0.000 0.208 8 L C 2.620 179.467 176.870 -0.039 0.000 1.085 8 L CA 1.500 56.295 54.840 -0.075 0.000 0.755 8 L CB -0.839 41.227 42.059 0.011 0.000 0.904 8 L HN 0.301 nan 8.230 nan 0.000 0.435 9 G N -0.898 107.891 108.800 -0.018 0.000 2.395 9 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 9 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 9 G C 1.561 176.439 174.900 -0.037 0.000 1.177 9 G CA 0.592 45.686 45.100 -0.010 0.000 0.794 9 G HN 0.147 nan 8.290 nan 0.000 0.532 10 V N 1.596 121.474 119.914 -0.059 0.000 2.427 10 V HA -0.084 4.036 4.120 0.000 0.000 0.248 10 V C 3.288 179.282 176.094 -0.167 0.000 1.051 10 V CA 1.877 64.122 62.300 -0.092 0.000 1.048 10 V CB -0.671 31.102 31.823 -0.083 0.000 0.666 10 V HN 0.466 nan 8.190 nan 0.000 0.456 11 A N 0.265 122.962 122.820 -0.206 0.000 1.851 11 A HA -0.299 4.021 4.320 0.000 0.000 0.216 11 A C 2.327 179.726 177.584 -0.307 0.000 1.195 11 A CA 2.361 54.161 52.037 -0.394 0.000 0.622 11 A CB -0.617 18.215 19.000 -0.281 0.000 0.831 11 A HN 0.525 nan 8.150 nan 0.000 0.444 12 K N -0.756 119.638 120.400 -0.010 0.000 2.059 12 K HA -0.250 4.070 4.320 0.000 0.000 0.212 12 K C 1.856 178.500 176.600 0.074 0.000 1.050 12 K CA 1.901 58.270 56.287 0.137 0.000 0.927 12 K CB -0.153 32.396 32.500 0.082 0.000 0.714 12 K HN 0.390 nan 8.250 nan 0.000 0.447 13 E N 0.807 120.995 120.200 -0.019 0.000 2.072 13 E HA -0.143 4.207 4.350 0.000 0.000 0.191 13 E C 2.166 178.738 176.600 -0.047 0.000 0.985 13 E CA 1.002 57.385 56.400 -0.028 0.000 0.801 13 E CB -0.242 29.432 29.700 -0.044 0.000 0.750 13 E HN 0.384 nan 8.360 nan 0.000 0.452 14 L N -0.322 120.822 121.223 -0.132 0.000 2.083 14 L HA -0.126 4.214 4.340 0.000 0.000 0.209 14 L C 2.474 179.296 176.870 -0.079 0.000 1.083 14 L CA 1.011 55.753 54.840 -0.163 0.000 0.752 14 L CB -0.446 41.437 42.059 -0.293 0.000 0.899 14 L HN 0.078 nan 8.230 nan 0.000 0.433 15 F N -0.142 119.814 119.950 0.010 0.000 2.134 15 F HA -0.252 4.276 4.527 0.000 0.000 0.299 15 F C 2.426 178.251 175.800 0.043 0.000 1.097 15 F CA 0.940 58.976 58.000 0.059 0.000 1.264 15 F CB -0.215 38.890 39.000 0.175 0.000 1.001 15 F HN -0.040 nan 8.300 nan 0.000 0.479 16 I N 0.749 121.440 120.570 0.202 0.000 2.179 16 I HA -0.333 3.837 4.170 0.000 0.000 0.242 16 I C 2.839 178.970 176.117 0.023 0.000 1.088 16 I CA 1.800 63.145 61.300 0.074 0.000 1.357 16 I CB -0.776 37.235 38.000 0.018 0.000 1.051 16 I HN 0.124 nan 8.210 nan 0.000 0.409 17 K N 0.345 120.753 120.400 0.013 0.000 2.057 17 K HA -0.087 4.233 4.320 0.000 0.000 0.206 17 K C 1.584 178.188 176.600 0.006 0.000 1.050 17 K CA 1.782 58.062 56.287 -0.012 0.000 0.935 17 K CB -0.589 31.895 32.500 -0.025 0.000 0.715 17 K HN 0.413 nan 8.250 nan 0.000 0.439 18 N N -1.405 117.314 118.700 0.032 0.000 2.166 18 N HA 0.224 4.964 4.740 0.000 0.000 0.213 18 N C 0.724 176.283 175.510 0.082 0.000 1.222 18 N CA 0.717 53.789 53.050 0.038 0.000 0.900 18 N CB 1.383 39.876 38.487 0.010 0.000 1.055 18 N HN 0.644 nan 8.380 nan 0.000 0.515 19 G N 1.070 109.954 108.800 0.140 0.000 2.728 19 G HA2 -0.334 3.626 3.960 0.000 0.000 0.294 19 G HA3 -0.334 3.626 3.960 0.000 0.000 0.294 19 G C 0.167 175.236 174.900 0.282 0.000 1.342 19 G CA -0.003 45.206 45.100 0.181 0.000 0.866 19 G HN 0.157 nan 8.290 nan 0.000 0.534 20 Y N 1.260 121.594 120.300 0.057 0.000 2.153 20 Y HA -0.062 4.488 4.550 0.000 0.000 0.289 20 Y C 2.918 178.885 175.900 0.112 0.000 1.127 20 Y CA 2.602 60.694 58.100 -0.013 0.000 1.131 20 Y CB -0.261 38.001 38.460 -0.329 0.000 0.995 20 Y HN 0.537 nan 8.280 nan 0.000 0.505 21 N N 0.441 119.238 118.700 0.162 0.000 2.069 21 N HA -0.170 4.571 4.740 0.000 0.000 0.191 21 N C 1.816 177.332 175.510 0.009 0.000 1.031 21 N CA 1.637 54.735 53.050 0.081 0.000 0.852 21 N CB -0.857 37.697 38.487 0.111 0.000 1.018 21 N HN 0.466 nan 8.380 nan 0.000 0.423 22 A N -0.050 122.786 122.820 0.028 0.000 2.209 22 A HA 0.030 4.350 4.320 0.000 0.000 0.212 22 A C 0.679 178.242 177.584 -0.035 0.000 1.158 22 A CA 0.580 52.618 52.037 0.002 0.000 0.742 22 A CB -0.309 18.700 19.000 0.014 0.000 0.790 22 A HN 0.148 nan 8.150 nan 0.000 0.472 23 T N 1.990 116.511 114.554 -0.055 0.000 2.727 23 T HA 0.423 4.773 4.350 0.000 0.000 0.298 23 T C 0.280 174.886 174.700 -0.157 0.000 0.942 23 T CA 0.220 62.232 62.100 -0.147 0.000 0.997 23 T CB 0.710 69.410 68.868 -0.279 0.000 0.917 23 T HN 0.473 nan 8.240 nan 0.000 0.487 24 T N 0.436 114.913 114.554 -0.129 0.000 2.929 24 T HA 0.290 4.641 4.350 0.000 0.000 0.284 24 T C 1.526 176.168 174.700 -0.096 0.000 1.014 24 T CA -0.812 61.232 62.100 -0.094 0.000 1.051 24 T CB 1.276 70.110 68.868 -0.056 0.000 1.028 24 T HN 0.324 nan 8.240 nan 0.000 0.485 25 T N 1.987 116.507 114.554 -0.057 0.000 2.881 25 T HA 0.013 4.363 4.350 0.000 0.000 0.270 25 T C 2.243 176.930 174.700 -0.021 0.000 1.068 25 T CA 1.479 63.562 62.100 -0.029 0.000 1.131 25 T CB -0.764 68.118 68.868 0.023 0.000 0.871 25 T HN 0.873 nan 8.240 nan 0.000 0.479 26 G N 0.981 109.768 108.800 -0.022 0.000 2.402 26 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 26 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 26 G C 1.358 176.238 174.900 -0.032 0.000 1.162 26 G CA 0.713 45.802 45.100 -0.018 0.000 0.777 26 G HN 0.544 nan 8.290 nan 0.000 0.539 27 E N -0.099 120.069 120.200 -0.053 0.000 2.150 27 E HA -0.092 4.258 4.350 0.000 0.000 0.193 27 E C 2.405 178.955 176.600 -0.084 0.000 0.985 27 E CA 0.455 56.814 56.400 -0.068 0.000 0.814 27 E CB -0.019 29.630 29.700 -0.085 0.000 0.752 27 E HN 0.339 nan 8.360 nan 0.000 0.466 28 I N 0.560 121.070 120.570 -0.100 0.000 2.233 28 I HA -0.188 3.982 4.170 0.000 0.000 0.243 28 I C 2.468 178.557 176.117 -0.047 0.000 1.093 28 I CA 0.668 61.905 61.300 -0.104 0.000 1.380 28 I CB -1.179 36.744 38.000 -0.129 0.000 1.067 28 I HN 0.068 nan 8.210 nan 0.000 0.413 29 V N 1.725 121.626 119.914 -0.021 0.000 2.332 29 V HA -0.332 3.788 4.120 0.000 0.000 0.248 29 V C 3.097 179.190 176.094 -0.002 0.000 1.055 29 V CA 2.771 65.074 62.300 0.005 0.000 1.038 29 V CB -1.175 30.657 31.823 0.016 0.000 0.651 29 V HN 0.577 nan 8.190 nan 0.000 0.450 30 K N -0.765 119.627 120.400 -0.015 0.000 2.103 30 K HA -0.048 4.272 4.320 0.000 0.000 0.204 30 K C 1.732 178.322 176.600 -0.017 0.000 1.052 30 K CA 1.684 57.962 56.287 -0.014 0.000 0.945 30 K CB -0.543 31.945 32.500 -0.019 0.000 0.722 30 K HN 0.430 nan 8.250 nan 0.000 0.443 31 L N 1.077 122.283 121.223 -0.028 0.000 2.592 31 L HA 0.150 4.490 4.340 0.000 0.000 0.227 31 L C 1.954 178.809 176.870 -0.025 0.000 1.127 31 L CA 1.310 56.131 54.840 -0.031 0.000 0.884 31 L CB 0.753 42.784 42.059 -0.047 0.000 1.065 31 L HN 0.479 nan 8.230 nan 0.000 0.457 32 S N -2.066 113.624 115.700 -0.016 0.000 2.629 32 S HA 0.338 4.808 4.470 0.000 0.000 0.236 32 S C 0.810 175.418 174.600 0.014 0.000 1.010 32 S CA 0.358 58.556 58.200 -0.003 0.000 0.981 32 S CB -0.238 62.961 63.200 -0.001 0.000 0.919 32 S HN 0.320 nan 8.310 nan 0.000 0.514 33 E N -0.617 119.590 120.200 0.011 0.000 2.222 33 E HA 0.153 4.503 4.350 0.000 0.000 0.189 33 E C 0.133 176.752 176.600 0.031 0.000 1.415 33 E CA 1.222 57.632 56.400 0.017 0.000 0.689 33 E CB -2.541 27.168 29.700 0.015 0.000 1.107 33 E HN 1.986 nan 8.360 nan 0.000 0.350 34 S N -1.468 114.255 115.700 0.038 0.000 2.565 34 S HA 1.030 5.500 4.470 0.000 0.000 0.269 34 S C 0.440 175.073 174.600 0.055 0.000 1.153 34 S CA 0.348 58.582 58.200 0.057 0.000 0.835 34 S CB 0.600 63.850 63.200 0.085 0.000 1.122 34 S HN 1.934 nan 8.310 nan 0.000 0.462 35 S N 0.329 116.066 115.700 0.061 0.000 2.614 35 S HA 0.648 5.118 4.470 0.000 0.000 0.265 35 S C 1.429 176.072 174.600 0.073 0.000 1.303 35 S CA 0.428 58.660 58.200 0.054 0.000 1.000 35 S CB -0.125 nan 63.200 nan 0.000 0.935 35 S HN 1.827 nan 8.310 nan 0.000 0.551 36 K N 0.734 121.169 120.400 0.058 0.000 2.209 36 K HA 0.080 4.400 4.320 0.000 0.000 0.204 36 K C 2.054 178.716 176.600 0.103 0.000 1.048 36 K CA 1.884 58.214 56.287 0.072 0.000 0.940 36 K CB -1.221 31.304 32.500 0.040 0.000 0.729 36 K HN 1.018 nan 8.250 nan 0.000 0.451 37 G N -0.261 108.586 108.800 0.079 0.000 2.623 37 G HA2 -0.010 3.951 3.960 0.000 0.000 0.214 37 G HA3 -0.010 3.951 3.960 0.000 0.000 0.214 37 G C 1.679 176.673 174.900 0.156 0.000 1.138 37 G CA 1.130 46.292 45.100 0.104 0.000 0.794 37 G HN 0.759 nan 8.290 nan 0.000 0.535 38 N N 0.538 119.316 118.700 0.130 0.000 2.216 38 N HA 0.169 4.909 4.740 0.000 0.000 0.183 38 N C 2.550 178.188 175.510 0.214 0.000 1.017 38 N CA 1.801 54.936 53.050 0.142 0.000 0.861 38 N CB -0.697 37.868 38.487 0.129 0.000 0.986 38 N HN 0.527 nan 8.380 nan 0.000 0.428 39 L N -0.839 120.532 121.223 0.245 0.000 2.027 39 L HA 0.244 4.584 4.340 0.000 0.000 0.206 39 L C 1.751 178.824 176.870 0.338 0.000 1.074 39 L CA 1.350 56.399 54.840 0.348 0.000 0.745 39 L CB -1.692 40.532 42.059 0.275 0.000 0.898 39 L HN 0.726 nan 8.230 nan 0.000 0.433 40 Y N -1.479 118.908 120.300 0.144 0.000 2.511 40 Y HA 0.301 4.851 4.550 0.000 0.000 0.347 40 Y C 1.554 177.473 175.900 0.031 0.000 1.257 40 Y CA 1.883 60.040 58.100 0.094 0.000 1.469 40 Y CB -0.091 38.405 38.460 0.060 0.000 1.353 40 Y HN 1.152 nan 8.280 nan 0.000 0.617 41 Y N 0.234 120.240 120.300 -0.491 0.000 2.736 41 Y HA -0.428 4.122 4.550 0.000 0.000 0.480 41 Y C 2.197 177.925 175.900 -0.286 0.000 1.192 41 Y CA 2.019 59.921 58.100 -0.330 0.000 2.762 41 Y CB -2.280 36.108 38.460 -0.120 0.000 1.005 41 Y HN 0.828 nan 8.280 nan 0.000 0.560 42 H N -1.082 117.820 119.070 -0.280 0.000 2.326 42 H HA 0.023 4.579 4.556 0.000 0.000 0.301 42 H C 1.816 176.685 175.328 -0.766 0.000 1.081 42 H CA 2.275 57.983 56.048 -0.566 0.000 1.334 42 H CB -0.293 29.034 29.762 -0.726 0.000 1.385 42 H HN 0.812 nan 8.280 nan 0.000 0.504 43 F N -1.567 118.432 119.950 0.081 0.000 2.789 43 F HA 0.222 4.749 4.527 0.000 0.000 0.320 43 F C 1.943 177.725 175.800 -0.030 0.000 1.079 43 F CA 0.870 58.889 58.000 0.031 0.000 1.205 43 F CB 0.308 39.347 39.000 0.066 0.000 1.046 43 F HN 0.103 nan 8.300 nan 0.000 0.586 44 K N 0.279 120.673 120.400 -0.009 0.000 10.062 44 K HA -0.293 4.027 4.320 0.000 0.000 0.515 44 K C 0.804 177.482 176.600 0.130 0.000 0.373 44 K CA 1.928 58.119 56.287 -0.160 0.000 1.953 44 K CB -2.759 29.655 32.500 -0.143 0.000 0.729 44 K HN 0.617 nan 8.250 nan 0.000 1.124 45 T N -3.303 111.352 114.554 0.169 0.000 2.887 45 T HA 0.651 5.001 4.350 0.000 0.000 0.292 45 T C 0.755 175.568 174.700 0.187 0.000 1.087 45 T CA 0.306 62.521 62.100 0.191 0.000 1.009 45 T CB 2.194 71.166 68.868 0.173 0.000 1.203 45 T HN 0.650 nan 8.240 nan 0.000 0.518 46 K N 0.255 120.761 120.400 0.177 0.000 2.097 46 K HA -0.168 4.152 4.320 0.000 0.000 0.206 46 K C 1.974 178.719 176.600 0.242 0.000 1.049 46 K CA 1.816 58.206 56.287 0.172 0.000 0.933 46 K CB -0.148 32.417 32.500 0.108 0.000 0.717 46 K HN 0.812 nan 8.250 nan 0.000 0.442 47 E N 0.471 120.817 120.200 0.244 0.000 2.077 47 E HA -0.251 4.099 4.350 0.000 0.000 0.193 47 E C 1.780 178.431 176.600 0.085 0.000 0.989 47 E CA 1.623 58.129 56.400 0.177 0.000 0.800 47 E CB -0.128 29.620 29.700 0.080 0.000 0.746 47 E HN 0.344 nan 8.360 nan 0.000 0.452 48 N N -0.221 118.545 118.700 0.110 0.000 2.216 48 N HA -0.156 4.585 4.740 0.000 0.000 0.183 48 N C 1.876 177.440 175.510 0.090 0.000 1.017 48 N CA 0.821 53.928 53.050 0.095 0.000 0.861 48 N CB -0.136 38.427 38.487 0.125 0.000 0.986 48 N HN 0.208 nan 8.380 nan 0.000 0.428 49 L N -0.267 121.004 121.223 0.080 0.000 2.017 49 L HA -0.006 4.334 4.340 0.000 0.000 0.208 49 L C 1.907 178.754 176.870 -0.039 0.000 1.073 49 L CA 1.619 56.390 54.840 -0.115 0.000 0.745 49 L CB -1.091 40.820 42.059 -0.245 0.000 0.894 49 L HN 0.282 nan 8.230 nan 0.000 0.432 50 F N -0.529 119.346 119.950 -0.124 0.000 2.102 50 F HA -0.209 4.318 4.527 0.000 0.000 0.298 50 F C 2.068 177.647 175.800 -0.369 0.000 1.105 50 F CA 1.763 59.568 58.000 -0.325 0.000 1.239 50 F CB -0.135 38.529 39.000 -0.560 0.000 0.991 50 F HN 0.057 nan 8.300 nan 0.000 0.474 51 L N 0.126 121.161 121.223 -0.313 0.000 2.131 51 L HA -0.196 4.144 4.340 0.000 0.000 0.210 51 L C 2.448 179.186 176.870 -0.219 0.000 1.092 51 L CA 1.657 56.303 54.840 -0.322 0.000 0.759 51 L CB -0.752 41.216 42.059 -0.153 0.000 0.903 51 L HN 0.251 nan 8.230 nan 0.000 0.435 52 E N 0.732 120.857 120.200 -0.126 0.000 2.072 52 E HA -0.208 4.142 4.350 0.000 0.000 0.191 52 E C 2.346 178.881 176.600 -0.107 0.000 0.985 52 E CA 1.012 57.376 56.400 -0.059 0.000 0.801 52 E CB 0.010 29.744 29.700 0.056 0.000 0.750 52 E HN 0.455 nan 8.360 nan 0.000 0.452 53 I N 1.014 121.479 120.570 -0.176 0.000 2.208 53 I HA -0.318 3.852 4.170 0.000 0.000 0.245 53 I C 2.358 178.343 176.117 -0.220 0.000 1.097 53 I CA 0.968 62.163 61.300 -0.175 0.000 1.363 53 I CB -0.179 37.725 38.000 -0.161 0.000 1.051 53 I HN 0.228 nan 8.210 nan 0.000 0.413 54 L N 0.205 121.200 121.223 -0.381 0.000 2.093 54 L HA -0.225 4.115 4.340 0.000 0.000 0.208 54 L C 2.303 179.098 176.870 -0.126 0.000 1.085 54 L CA 1.592 56.266 54.840 -0.276 0.000 0.755 54 L CB -0.778 41.047 42.059 -0.391 0.000 0.904 54 L HN 0.358 nan 8.230 nan 0.000 0.435 55 N N 0.568 119.192 118.700 -0.127 0.000 2.043 55 N HA -0.215 4.525 4.740 0.000 0.000 0.193 55 N C 1.730 177.201 175.510 -0.065 0.000 1.037 55 N CA 1.456 54.458 53.050 -0.080 0.000 0.851 55 N CB 0.042 38.495 38.487 -0.058 0.000 1.027 55 N HN 0.040 nan 8.380 nan 0.000 0.422 56 I N 1.274 121.812 120.570 -0.054 0.000 2.226 56 I HA -0.161 4.009 4.170 0.000 0.000 0.245 56 I C 2.182 178.274 176.117 -0.043 0.000 1.100 56 I CA 1.212 62.487 61.300 -0.041 0.000 1.374 56 I CB -1.438 36.552 38.000 -0.016 0.000 1.057 56 I HN 0.304 nan 8.210 nan 0.000 0.413 57 E N 0.467 120.668 120.200 0.001 0.000 2.077 57 E HA -0.199 4.151 4.350 0.000 0.000 0.193 57 E C 2.176 178.818 176.600 0.069 0.000 0.989 57 E CA 1.365 57.824 56.400 0.099 0.000 0.800 57 E CB -0.225 29.587 29.700 0.186 0.000 0.746 57 E HN 0.481 nan 8.360 nan 0.000 0.452 58 E N 0.355 120.513 120.200 -0.069 0.000 2.208 58 E HA -0.064 4.287 4.350 0.000 0.000 0.193 58 E C 2.099 178.667 176.600 -0.054 0.000 0.988 58 E CA 0.952 57.221 56.400 -0.219 0.000 0.828 58 E CB -0.109 29.334 29.700 -0.427 0.000 0.763 58 E HN 0.277 nan 8.360 nan 0.000 0.478 59 S N 0.570 116.228 115.700 -0.070 0.000 2.371 59 S HA -0.032 4.438 4.470 0.000 0.000 0.224 59 S C 2.003 176.530 174.600 -0.122 0.000 1.029 59 S CA 0.922 59.078 58.200 -0.072 0.000 0.978 59 S CB -0.209 62.948 63.200 -0.073 0.000 0.833 59 S HN 0.274 nan 8.310 nan 0.000 0.466 60 K N 1.031 121.300 120.400 -0.219 0.000 2.026 60 K HA -0.108 4.212 4.320 0.000 0.000 0.208 60 K C 1.818 178.202 176.600 -0.360 0.000 1.048 60 K CA 1.032 57.014 56.287 -0.508 0.000 0.929 60 K CB -0.588 31.250 32.500 -1.103 0.000 0.713 60 K HN 0.617 nan 8.250 nan 0.000 0.439 61 W N 2.130 123.292 121.300 -0.231 0.000 2.338 61 W HA -0.331 4.329 4.660 0.000 0.000 0.304 61 W C 2.072 178.637 176.519 0.076 0.000 1.212 61 W CA 2.735 60.106 57.345 0.044 0.000 1.264 61 W CB -0.199 29.333 29.460 0.119 0.000 1.142 61 W HN 0.218 nan 8.180 nan 0.000 0.512 62 Q N 0.949 120.692 119.800 -0.095 0.000 2.119 62 Q HA -0.216 4.124 4.340 0.000 0.000 0.201 62 Q C 1.879 177.801 176.000 -0.131 0.000 0.972 62 Q CA 1.858 57.590 55.803 -0.118 0.000 0.847 62 Q CB -1.072 27.676 28.738 0.017 0.000 0.903 62 Q HN 0.637 nan 8.270 nan 0.000 0.433 63 E N -0.098 120.022 120.200 -0.133 0.000 2.031 63 E HA -0.233 4.117 4.350 0.000 0.000 0.193 63 E C 2.314 178.830 176.600 -0.141 0.000 0.994 63 E CA 1.255 57.580 56.400 -0.126 0.000 0.800 63 E CB -0.022 29.603 29.700 -0.125 0.000 0.752 63 E HN 0.760 nan 8.360 nan 0.000 0.447 64 Q N 0.198 119.907 119.800 -0.152 0.000 2.135 64 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 64 Q C 1.930 177.829 176.000 -0.167 0.000 0.981 64 Q CA 1.361 57.099 55.803 -0.109 0.000 0.856 64 Q CB -0.200 28.544 28.738 0.009 0.000 0.902 64 Q HN 0.520 nan 8.270 nan 0.000 0.425 65 W N 1.318 122.291 121.300 -0.545 0.000 2.418 65 W HA -0.155 4.505 4.660 0.000 0.000 0.292 65 W C 1.873 178.246 176.519 -0.243 0.000 1.213 65 W CA 1.094 58.143 57.345 -0.493 0.000 1.283 65 W CB 0.046 29.115 29.460 -0.652 0.000 1.119 65 W HN 0.110 nan 8.180 nan 0.000 0.542 66 K N 1.082 121.282 120.400 -0.332 0.000 2.074 66 K HA -0.239 4.081 4.320 0.000 0.000 0.209 66 K C 2.042 178.432 176.600 -0.350 0.000 1.048 66 K CA 2.129 58.202 56.287 -0.356 0.000 0.926 66 K CB -0.122 32.265 32.500 -0.190 0.000 0.713 66 K HN 0.074 nan 8.250 nan 0.000 0.444 67 K N -0.186 120.059 120.400 -0.258 0.000 2.116 67 K HA -0.108 4.212 4.320 0.000 0.000 0.203 67 K C 2.021 178.486 176.600 -0.224 0.000 1.052 67 K CA 1.283 57.453 56.287 -0.195 0.000 0.952 67 K CB 0.051 32.481 32.500 -0.117 0.000 0.729 67 K HN 0.113 nan 8.250 nan 0.000 0.446 68 E N 1.233 121.278 120.200 -0.259 0.000 2.216 68 E HA -0.131 4.219 4.350 0.000 0.000 0.192 68 E C 1.919 178.313 176.600 -0.343 0.000 0.988 68 E CA 0.628 56.914 56.400 -0.190 0.000 0.834 68 E CB 0.232 29.925 29.700 -0.011 0.000 0.772 68 E HN 0.313 nan 8.360 nan 0.000 0.479 69 Q N 0.214 119.545 119.800 -0.781 0.000 2.297 69 Q HA -0.115 4.226 4.340 0.000 0.000 0.204 69 Q C 1.490 177.258 176.000 -0.388 0.000 0.962 69 Q CA 0.725 55.985 55.803 -0.904 0.000 0.879 69 Q CB -0.057 27.746 28.738 -1.559 0.000 0.947 69 Q HN 0.228 nan 8.270 nan 0.000 0.462 70 I N 1.917 122.308 120.570 -0.297 0.000 2.454 70 I HA -0.202 3.968 4.170 0.000 0.000 0.254 70 I C 1.770 177.824 176.117 -0.107 0.000 1.156 70 I CA 1.342 62.540 61.300 -0.171 0.000 1.433 70 I CB -0.805 37.111 38.000 -0.140 0.000 1.082 70 I HN 0.288 nan 8.210 nan 0.000 0.432 71 K N 0.983 121.325 120.400 -0.097 0.000 2.365 71 K HA 0.103 4.423 4.320 0.000 0.000 0.199 71 K C 0.854 177.451 176.600 -0.005 0.000 1.045 71 K CA 0.528 56.791 56.287 -0.040 0.000 0.962 71 K CB 0.047 32.533 32.500 -0.022 0.000 0.759 71 K HN 0.243 nan 8.250 nan 0.000 0.469 72 A N 1.020 123.841 122.820 0.002 0.000 2.258 72 A HA 0.465 4.786 4.320 0.000 0.000 0.316 72 A C 0.886 178.487 177.584 0.029 0.000 1.279 72 A CA -0.488 51.581 52.037 0.054 0.000 0.876 72 A CB 1.049 20.134 19.000 0.142 0.000 1.170 72 A HN 0.168 nan 8.150 nan 0.000 0.520 73 K N 1.365 121.779 120.400 0.025 0.000 2.044 73 K HA 0.128 4.448 4.320 0.000 0.000 0.204 73 K C 1.203 177.810 176.600 0.012 0.000 1.049 73 K CA 1.890 58.181 56.287 0.005 0.000 0.945 73 K CB -0.961 31.538 32.500 -0.001 0.000 0.724 73 K HN 1.201 nan 8.250 nan 0.000 0.440 74 T N -1.756 112.816 114.554 0.031 0.000 2.899 74 T HA 0.213 4.563 4.350 0.000 0.000 0.284 74 T C 0.681 175.425 174.700 0.073 0.000 1.004 74 T CA -0.375 61.736 62.100 0.018 0.000 1.043 74 T CB 1.230 70.102 68.868 0.006 0.000 1.013 74 T HN 0.262 nan 8.240 nan 0.000 0.518 75 N N 0.671 119.385 118.700 0.023 0.000 2.244 75 N HA -0.112 4.628 4.740 0.000 0.000 0.183 75 N C 1.986 177.711 175.510 0.358 0.000 1.016 75 N CA 0.780 53.915 53.050 0.142 0.000 0.866 75 N CB -0.346 38.173 38.487 0.054 0.000 0.980 75 N HN 0.709 nan 8.380 nan 0.000 0.430 76 R N 1.703 122.364 120.500 0.269 0.000 2.083 76 R HA -0.129 4.211 4.340 0.000 0.000 0.237 76 R C 1.606 178.251 176.300 0.574 0.000 1.137 76 R CA 1.567 57.987 56.100 0.534 0.000 0.951 76 R CB -0.047 30.488 30.300 0.390 0.000 0.851 76 R HN 0.241 nan 8.270 nan 0.000 0.434 77 E N 0.106 120.542 120.200 0.393 0.000 2.106 77 E HA -0.151 4.199 4.350 0.000 0.000 0.192 77 E C 1.986 178.825 176.600 0.397 0.000 0.984 77 E CA 1.232 57.849 56.400 0.362 0.000 0.806 77 E CB 0.106 29.918 29.700 0.187 0.000 0.750 77 E HN 0.361 nan 8.360 nan 0.000 0.458 78 K N 0.004 120.630 120.400 0.376 0.000 2.147 78 K HA -0.144 4.176 4.320 0.000 0.000 0.205 78 K C 1.891 178.756 176.600 0.441 0.000 1.049 78 K CA 0.902 57.460 56.287 0.451 0.000 0.936 78 K CB -0.131 32.621 32.500 0.420 0.000 0.722 78 K HN 0.089 nan 8.250 nan 0.000 0.446 79 F N 0.530 120.619 119.950 0.231 0.000 2.128 79 F HA -0.184 4.343 4.527 0.000 0.000 0.295 79 F C 1.822 177.700 175.800 0.130 0.000 1.100 79 F CA 1.281 59.327 58.000 0.077 0.000 1.260 79 F CB -0.357 38.661 39.000 0.031 0.000 1.009 79 F HN -0.056 nan 8.300 nan 0.000 0.476 80 Y N -0.217 120.230 120.300 0.246 0.000 2.114 80 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 80 Y C 2.319 178.267 175.900 0.081 0.000 1.165 80 Y CA 1.914 60.093 58.100 0.130 0.000 1.148 80 Y CB -0.932 37.641 38.460 0.187 0.000 0.972 80 Y HN 0.188 nan 8.280 nan 0.000 0.504 81 L N -1.166 120.253 121.223 0.327 0.000 2.044 81 L HA -0.201 4.139 4.340 0.000 0.000 0.205 81 L C 2.185 179.166 176.870 0.184 0.000 1.075 81 L CA 1.686 56.692 54.840 0.277 0.000 0.747 81 L CB -1.269 41.012 42.059 0.370 0.000 0.903 81 L HN 0.324 nan 8.230 nan 0.000 0.435 82 Y N 0.363 120.606 120.300 -0.095 0.000 2.165 82 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 82 Y C 2.301 178.035 175.900 -0.277 0.000 1.155 82 Y CA 2.179 59.981 58.100 -0.496 0.000 1.164 82 Y CB -0.099 37.765 38.460 -0.994 0.000 0.978 82 Y HN 0.378 nan 8.280 nan 0.000 0.513 83 N N 0.217 118.883 118.700 -0.056 0.000 2.250 83 N HA -0.156 4.584 4.740 0.000 0.000 0.181 83 N C 1.801 177.240 175.510 -0.118 0.000 1.017 83 N CA 1.413 54.396 53.050 -0.112 0.000 0.866 83 N CB -0.443 37.926 38.487 -0.196 0.000 0.985 83 N HN 0.616 nan 8.380 nan 0.000 0.429 84 E N 1.068 121.247 120.200 -0.035 0.000 2.077 84 E HA -0.076 4.274 4.350 0.000 0.000 0.193 84 E C 1.770 178.344 176.600 -0.043 0.000 0.989 84 E CA 0.664 57.059 56.400 -0.009 0.000 0.800 84 E CB -0.045 29.692 29.700 0.061 0.000 0.746 84 E HN 0.250 nan 8.360 nan 0.000 0.452 85 L N 1.106 122.306 121.223 -0.038 0.000 2.201 85 L HA -0.120 4.220 4.340 0.000 0.000 0.212 85 L C 2.727 179.558 176.870 -0.065 0.000 1.105 85 L CA 1.123 55.965 54.840 0.003 0.000 0.775 85 L CB -0.449 41.648 42.059 0.063 0.000 0.913 85 L HN 0.258 nan 8.230 nan 0.000 0.440 86 S N 0.098 115.598 115.700 -0.334 0.000 2.419 86 S HA -0.156 4.314 4.470 0.000 0.000 0.233 86 S C 1.860 176.121 174.600 -0.565 0.000 1.016 86 S CA 0.925 58.606 58.200 -0.866 0.000 0.974 86 S CB -0.562 61.850 63.200 -1.314 0.000 0.786 86 S HN 0.402 nan 8.310 nan 0.000 0.492 87 L N 1.620 122.666 121.223 -0.295 0.000 2.240 87 L HA 0.014 4.354 4.340 0.000 0.000 0.211 87 L C 2.855 179.678 176.870 -0.078 0.000 1.106 87 L CA 1.418 56.158 54.840 -0.166 0.000 0.793 87 L CB -0.655 41.338 42.059 -0.110 0.000 0.927 87 L HN 0.628 nan 8.230 nan 0.000 0.446 88 T N -6.365 108.158 114.554 -0.052 0.000 2.990 88 T HA 0.005 4.355 4.350 0.000 0.000 0.249 88 T C 1.061 175.767 174.700 0.011 0.000 1.039 88 T CA 0.015 62.110 62.100 -0.008 0.000 1.036 88 T CB -0.122 68.751 68.868 0.009 0.000 0.994 88 T HN 0.047 nan 8.240 nan 0.000 0.489 89 T N 2.519 117.104 114.554 0.052 0.000 2.932 89 T HA 0.074 4.424 4.350 0.000 0.000 0.312 89 T C 1.314 176.021 174.700 0.013 0.000 1.071 89 T CA -0.064 62.107 62.100 0.118 0.000 1.128 89 T CB 1.034 70.150 68.868 0.413 0.000 0.984 89 T HN 0.619 nan 8.240 nan 0.000 0.549 90 Q N 2.811 122.517 119.800 -0.157 0.000 2.432 90 Q HA 0.050 4.390 4.340 0.000 0.000 0.205 90 Q C -0.429 175.447 176.000 -0.207 0.000 0.945 90 Q CA 0.715 56.362 55.803 -0.260 0.000 0.924 90 Q CB -0.041 28.440 28.738 -0.429 0.000 1.016 90 Q HN 0.759 nan 8.270 nan 0.000 0.503 91 Y N -0.267 120.164 120.300 0.218 0.000 2.320 91 Y HA 0.198 4.748 4.550 0.000 0.000 0.334 91 Y C 0.085 176.138 175.900 0.255 0.000 1.055 91 Y CA -0.703 57.551 58.100 0.257 0.000 1.143 91 Y CB 0.695 39.377 38.460 0.370 0.000 1.193 91 Y HN 0.118 nan 8.280 nan 0.000 0.477 92 Y N 0.815 121.197 120.300 0.138 0.000 2.740 92 Y HA -0.590 3.960 4.550 0.000 0.000 0.482 92 Y C 1.338 177.080 175.900 -0.263 0.000 1.156 92 Y CA 1.844 59.869 58.100 -0.125 0.000 2.839 92 Y CB -1.485 36.826 38.460 -0.249 0.000 0.979 92 Y HN 0.652 nan 8.280 nan 0.000 0.561 93 Y N 0.429 120.568 120.300 -0.268 0.000 2.207 93 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 93 Y C -0.534 175.240 175.900 -0.211 0.000 1.156 93 Y CA 2.025 59.931 58.100 -0.323 0.000 1.182 93 Y CB -1.723 36.563 38.460 -0.290 0.000 0.979 93 Y HN 0.277 nan 8.280 nan 0.000 0.521 94 P HA -0.135 nan 4.420 nan 0.000 0.222 94 P C 0.909 178.157 177.300 -0.086 0.000 1.147 94 P CA 1.403 64.480 63.100 -0.038 0.000 0.790 94 P CB -0.009 31.670 31.700 -0.035 0.000 0.780 95 L N -1.044 120.089 121.223 -0.150 0.000 2.611 95 L HA 0.051 4.391 4.340 0.000 0.000 0.229 95 L C 2.094 178.842 176.870 -0.203 0.000 1.137 95 L CA 0.176 54.931 54.840 -0.141 0.000 0.901 95 L CB -0.399 41.549 42.059 -0.185 0.000 1.098 95 L HN -0.080 nan 8.230 nan 0.000 0.456 96 Q N 0.122 119.757 119.800 -0.275 0.000 2.124 96 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 96 Q C 1.664 177.565 176.000 -0.165 0.000 0.977 96 Q CA 1.233 56.844 55.803 -0.319 0.000 0.850 96 Q CB -0.184 28.345 28.738 -0.348 0.000 0.901 96 Q HN 0.503 nan 8.270 nan 0.000 0.429 97 N N 0.784 119.432 118.700 -0.087 0.000 2.120 97 N HA -0.101 4.639 4.740 0.000 0.000 0.188 97 N C 1.626 177.150 175.510 0.024 0.000 1.024 97 N CA 1.431 54.468 53.050 -0.022 0.000 0.852 97 N CB -0.338 38.155 38.487 0.009 0.000 1.003 97 N HN 0.256 nan 8.380 nan 0.000 0.424 98 A N 0.850 123.704 122.820 0.056 0.000 1.933 98 A HA -0.040 4.280 4.320 0.000 0.000 0.218 98 A C 2.307 179.964 177.584 0.120 0.000 1.175 98 A CA 0.859 52.957 52.037 0.101 0.000 0.628 98 A CB -0.611 18.517 19.000 0.213 0.000 0.814 98 A HN 0.220 nan 8.150 nan 0.000 0.444 99 I N 0.493 121.152 120.570 0.147 0.000 2.252 99 I HA -0.243 3.927 4.170 0.000 0.000 0.245 99 I C 2.499 178.698 176.117 0.137 0.000 1.102 99 I CA 1.614 63.018 61.300 0.174 0.000 1.385 99 I CB -0.358 37.593 38.000 -0.083 0.000 1.064 99 I HN 0.571 nan 8.210 nan 0.000 0.414 100 I N -1.057 119.533 120.570 0.033 0.000 2.252 100 I HA -0.238 3.932 4.170 0.000 0.000 0.245 100 I C 2.403 178.577 176.117 0.095 0.000 1.102 100 I CA 1.649 62.975 61.300 0.044 0.000 1.385 100 I CB -0.673 37.322 38.000 -0.007 0.000 1.064 100 I HN 0.250 nan 8.210 nan 0.000 0.414 101 E N 1.159 121.399 120.200 0.067 0.000 2.031 101 E HA -0.271 4.079 4.350 0.000 0.000 0.193 101 E C 2.165 178.769 176.600 0.007 0.000 0.994 101 E CA 1.626 58.055 56.400 0.049 0.000 0.800 101 E CB -0.312 29.426 29.700 0.064 0.000 0.752 101 E HN 0.559 nan 8.360 nan 0.000 0.447 102 F N 0.181 119.986 119.950 -0.242 0.000 2.126 102 F HA -0.282 4.245 4.527 0.000 0.000 0.299 102 F C 2.153 177.892 175.800 -0.100 0.000 1.096 102 F CA 1.861 59.598 58.000 -0.439 0.000 1.255 102 F CB -0.405 38.073 39.000 -0.869 0.000 0.997 102 F HN 0.150 nan 8.300 nan 0.000 0.479 103 Y N 1.024 121.299 120.300 -0.042 0.000 2.224 103 Y HA -0.172 4.378 4.550 0.000 0.000 0.289 103 Y C 2.168 177.994 175.900 -0.122 0.000 1.146 103 Y CA 1.727 59.786 58.100 -0.069 0.000 1.182 103 Y CB -0.636 37.835 38.460 0.017 0.000 0.983 103 Y HN 0.133 nan 8.280 nan 0.000 0.524 104 T N -2.284 112.304 114.554 0.055 0.000 3.341 104 T HA 0.263 4.613 4.350 0.000 0.000 0.234 104 T C 0.418 175.043 174.700 -0.126 0.000 0.890 104 T CA 0.288 62.382 62.100 -0.010 0.000 0.952 104 T CB -0.162 68.732 68.868 0.044 0.000 1.146 104 T HN 0.534 nan 8.240 nan 0.000 0.591 105 E N -0.829 119.219 120.200 -0.254 0.000 2.926 105 E HA 0.173 4.524 4.350 0.000 0.000 0.232 105 E C -0.743 175.493 176.600 -0.606 0.000 1.095 105 E CA -0.161 56.006 56.400 -0.388 0.000 1.755 105 E CB 0.560 30.039 29.700 -0.367 0.000 2.411 105 E HN 0.481 nan 8.360 nan 0.000 1.046 113 N N 2.303 121.019 118.700 0.027 0.000 2.459 113 N HA 0.159 4.899 4.740 0.000 0.000 0.181 113 N C 1.047 176.594 175.510 0.062 0.000 1.046 113 N CA 1.312 54.371 53.050 0.015 0.000 0.904 113 N CB 0.020 38.470 38.487 -0.061 0.000 0.964 113 N HN 0.755 nan 8.380 nan 0.000 0.444 117 N N 0.463 119.272 118.700 0.181 0.000 2.416 117 N HA 0.022 4.762 4.740 0.000 0.000 0.177 117 N C 1.019 176.596 175.510 0.112 0.000 1.036 117 N CA 1.127 54.273 53.050 0.159 0.000 0.901 117 N CB 0.115 38.694 38.487 0.152 0.000 0.976 117 N HN 0.467 nan 8.380 nan 0.000 0.444 118 K N 0.592 121.046 120.400 0.089 0.000 2.432 118 K HA 0.029 4.349 4.320 0.000 0.000 0.196 118 K C 1.508 178.144 176.600 0.060 0.000 1.038 118 K CA 0.549 56.876 56.287 0.067 0.000 0.986 118 K CB 0.054 32.583 32.500 0.049 0.000 0.782 118 K HN 0.144 nan 8.250 nan 0.000 0.485 119 L N 1.557 122.818 121.223 0.064 0.000 2.095 119 L HA -0.121 4.220 4.340 0.000 0.000 0.204 119 L C 3.179 180.096 176.870 0.078 0.000 1.080 119 L CA 1.762 56.624 54.840 0.038 0.000 0.759 119 L CB -0.592 41.491 42.059 0.041 0.000 0.914 119 L HN 0.535 nan 8.230 nan 0.000 0.439 120 E N 0.033 120.304 120.200 0.118 0.000 2.047 120 E HA -0.271 4.079 4.350 0.000 0.000 0.191 120 E C 1.859 178.633 176.600 0.291 0.000 0.987 120 E CA 1.528 58.053 56.400 0.207 0.000 0.799 120 E CB -0.870 28.908 29.700 0.131 0.000 0.752 120 E HN 0.415 nan 8.360 nan 0.000 0.449 121 N N 0.559 119.361 118.700 0.171 0.000 2.223 121 N HA -0.153 4.587 4.740 0.000 0.000 0.185 121 N C 2.144 177.732 175.510 0.129 0.000 1.016 121 N CA 2.377 55.506 53.050 0.133 0.000 0.863 121 N CB -0.313 38.225 38.487 0.085 0.000 0.983 121 N HN 0.573 nan 8.380 nan 0.000 0.429 122 K N 0.545 121.020 120.400 0.126 0.000 2.026 122 K HA -0.165 4.155 4.320 0.000 0.000 0.208 122 K C 2.079 178.795 176.600 0.193 0.000 1.048 122 K CA 1.634 57.993 56.287 0.120 0.000 0.929 122 K CB -1.619 30.922 32.500 0.068 0.000 0.713 122 K HN 0.611 nan 8.250 nan 0.000 0.439 123 Y N -0.287 120.053 120.300 0.067 0.000 2.352 123 Y HA 0.084 4.635 4.550 0.000 0.000 0.292 123 Y C 1.885 177.930 175.900 0.242 0.000 1.136 123 Y CA 1.387 59.570 58.100 0.138 0.000 1.227 123 Y CB -0.052 38.449 38.460 0.069 0.000 0.991 123 Y HN 0.142 nan 8.280 nan 0.000 0.545 124 I N 0.422 120.988 120.570 -0.006 0.000 2.876 124 I HA -0.132 4.038 4.170 0.000 0.000 0.264 124 I C 1.681 177.877 176.117 0.133 0.000 1.204 124 I CA 1.229 62.513 61.300 -0.025 0.000 1.485 124 I CB -0.269 37.747 38.000 0.027 0.000 1.103 124 I HN 0.206 nan 8.210 nan 0.000 0.446 125 D N 1.137 121.612 120.400 0.125 0.000 2.219 125 D HA -0.142 4.498 4.640 0.000 0.000 0.205 125 D C 2.234 178.609 176.300 0.125 0.000 0.970 125 D CA 1.163 55.242 54.000 0.131 0.000 0.851 125 D CB 0.205 41.054 40.800 0.082 0.000 0.943 125 D HN 0.296 nan 8.370 nan 0.000 0.488 126 A N -0.618 122.222 122.820 0.033 0.000 1.940 126 A HA -0.197 4.123 4.320 0.000 0.000 0.219 126 A C 1.859 179.244 177.584 -0.332 0.000 1.176 126 A CA 1.262 53.210 52.037 -0.149 0.000 0.631 126 A CB -1.061 17.674 19.000 -0.442 0.000 0.814 126 A HN 0.400 nan 8.150 nan 0.000 0.446 127 Y N -1.524 118.623 120.300 -0.255 0.000 2.263 127 Y HA -0.157 4.393 4.550 0.000 0.000 0.292 127 Y C 2.537 178.418 175.900 -0.032 0.000 1.130 127 Y CA 1.408 59.351 58.100 -0.262 0.000 1.179 127 Y CB -0.499 37.878 38.460 -0.138 0.000 0.998 127 Y HN 0.497 nan 8.280 nan 0.000 0.532 128 H N -0.110 119.075 119.070 0.192 0.000 2.319 128 H HA -0.151 4.405 4.556 0.000 0.000 0.299 128 H C 2.160 177.594 175.328 0.176 0.000 1.092 128 H CA 2.061 58.237 56.048 0.213 0.000 1.302 128 H CB -0.177 29.677 29.762 0.153 0.000 1.373 128 H HN 0.201 nan 8.280 nan 0.000 0.497 129 V N 1.179 121.268 119.914 0.292 0.000 2.307 129 V HA -0.242 3.878 4.120 0.000 0.000 0.245 129 V C 2.930 179.124 176.094 0.167 0.000 1.045 129 V CA 1.710 64.143 62.300 0.223 0.000 1.024 129 V CB -0.578 31.353 31.823 0.180 0.000 0.651 129 V HN 0.312 nan 8.190 nan 0.000 0.449 130 I N -0.763 119.859 120.570 0.087 0.000 2.118 130 I HA -0.292 3.878 4.170 0.000 0.000 0.241 130 I C 2.325 178.576 176.117 0.224 0.000 1.070 130 I CA 1.980 63.321 61.300 0.069 0.000 1.327 130 I CB -0.405 37.503 38.000 -0.153 0.000 1.034 130 I HN 0.223 nan 8.210 nan 0.000 0.405 131 F N 0.704 120.819 119.950 0.275 0.000 2.234 131 F HA -0.104 4.424 4.527 0.000 0.000 0.296 131 F C 2.501 178.489 175.800 0.313 0.000 1.089 131 F CA 1.179 59.352 58.000 0.289 0.000 1.343 131 F CB -0.734 38.239 39.000 -0.045 0.000 1.040 131 F HN -0.047 nan 8.300 nan 0.000 0.498 132 K N 0.402 120.976 120.400 0.290 0.000 2.026 132 K HA -0.175 4.145 4.320 0.000 0.000 0.208 132 K C 1.939 178.653 176.600 0.190 0.000 1.048 132 K CA 1.599 57.999 56.287 0.188 0.000 0.929 132 K CB -0.041 32.547 32.500 0.147 0.000 0.713 132 K HN 0.023 nan 8.250 nan 0.000 0.439 133 E N -0.048 120.261 120.200 0.181 0.000 2.106 133 E HA -0.111 4.239 4.350 0.000 0.000 0.192 133 E C 2.066 178.683 176.600 0.028 0.000 0.984 133 E CA 1.267 57.727 56.400 0.099 0.000 0.806 133 E CB -0.393 29.359 29.700 0.087 0.000 0.750 133 E HN 0.578 nan 8.360 nan 0.000 0.458 134 G N 1.607 110.451 108.800 0.073 0.000 2.422 134 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 134 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 134 G C 1.581 176.228 174.900 -0.422 0.000 1.146 134 G CA 0.621 45.466 45.100 -0.426 0.000 0.769 134 G HN 0.181 nan 8.290 nan 0.000 0.547 135 N N 0.499 119.248 118.700 0.080 0.000 2.084 135 N HA -0.036 4.704 4.740 0.000 0.000 0.190 135 N C 2.292 177.802 175.510 -0.000 0.000 1.030 135 N CA 0.761 53.872 53.050 0.101 0.000 0.849 135 N CB -0.391 38.206 38.487 0.183 0.000 1.012 135 N HN 0.310 nan 8.380 nan 0.000 0.423 136 L N 0.103 121.329 121.223 0.004 0.000 2.141 136 L HA -0.097 4.243 4.340 0.000 0.000 0.209 136 L C 0.624 177.464 176.870 -0.050 0.000 1.094 136 L CA 0.991 55.825 54.840 -0.010 0.000 0.763 136 L CB -0.279 41.787 42.059 0.011 0.000 0.908 136 L HN 0.113 nan 8.230 nan 0.000 0.437 137 N N -0.105 118.534 118.700 -0.101 0.000 2.313 137 N HA 0.145 4.885 4.740 0.000 0.000 0.207 137 N C 1.002 176.413 175.510 -0.163 0.000 1.141 137 N CA 0.671 53.646 53.050 -0.125 0.000 0.830 137 N CB 0.669 39.073 38.487 -0.139 0.000 1.008 137 N HN 0.272 nan 8.380 nan 0.000 0.481 138 G N 0.646 109.350 108.800 -0.159 0.000 2.179 138 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 138 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 138 G C 0.756 175.538 174.900 -0.197 0.000 1.010 138 G CA 0.503 45.521 45.100 -0.135 0.000 0.736 138 G HN 0.490 nan 8.290 nan 0.000 0.513 139 E N -1.854 118.099 120.200 -0.411 0.000 2.285 139 E HA 0.195 4.545 4.350 0.000 0.000 0.194 139 E C 0.897 177.325 176.600 -0.287 0.000 0.997 139 E CA 1.086 57.174 56.400 -0.519 0.000 0.845 139 E CB 0.119 29.215 29.700 -1.007 0.000 0.782 139 E HN 0.900 nan 8.360 nan 0.000 0.491 140 W N -1.507 119.802 121.300 0.014 0.000 2.926 140 W HA 0.604 5.264 4.660 0.000 0.000 0.361 140 W C -1.254 175.252 176.519 -0.022 0.000 1.195 140 W CA -1.027 56.311 57.345 -0.012 0.000 1.177 140 W CB 0.259 29.707 29.460 -0.019 0.000 1.453 140 W HN -0.255 nan 8.180 nan 0.000 0.571 141 S N 1.327 117.189 115.700 0.270 0.000 2.669 141 S HA 0.790 5.260 4.470 0.000 0.000 0.315 141 S C -1.166 173.470 174.600 0.061 0.000 1.106 141 S CA -0.747 57.538 58.200 0.142 0.000 1.107 141 S CB 0.072 63.309 63.200 0.062 0.000 0.990 141 S HN 0.493 nan 8.310 nan 0.000 0.471 142 I N 3.241 123.845 120.570 0.056 0.000 2.439 142 I HA 0.264 4.434 4.170 0.000 0.000 0.283 142 I C 0.180 176.266 176.117 -0.051 0.000 1.023 142 I CA -0.913 60.340 61.300 -0.078 0.000 1.100 142 I CB 1.850 39.731 38.000 -0.199 0.000 1.238 142 I HN 0.552 nan 8.210 nan 0.000 0.445 143 N N 2.762 121.422 118.700 -0.066 0.000 2.250 143 N HA -0.070 4.670 4.740 0.000 0.000 0.181 143 N C 0.315 175.798 175.510 -0.046 0.000 1.017 143 N CA 1.190 54.215 53.050 -0.042 0.000 0.866 143 N CB 0.226 38.690 38.487 -0.039 0.000 0.985 143 N HN 0.545 nan 8.380 nan 0.000 0.429 144 D N 0.836 121.190 120.400 -0.078 0.000 2.460 144 D HA 0.169 4.809 4.640 0.000 0.000 0.268 144 D C 0.981 177.217 176.300 -0.106 0.000 1.153 144 D CA -0.274 53.686 54.000 -0.065 0.000 0.929 144 D CB 0.849 41.616 40.800 -0.055 0.000 1.015 144 D HN -0.254 nan 8.370 nan 0.000 0.502 145 V N 2.975 122.825 119.914 -0.106 0.000 2.407 145 V HA -0.238 3.882 4.120 0.000 0.000 0.248 145 V C 2.086 178.126 176.094 -0.089 0.000 1.055 145 V CA 1.226 63.426 62.300 -0.166 0.000 1.049 145 V CB -0.324 31.355 31.823 -0.241 0.000 0.662 145 V HN 0.451 nan 8.190 nan 0.000 0.455 146 N N 0.635 119.348 118.700 0.021 0.000 2.149 146 N HA -0.147 4.593 4.740 0.000 0.000 0.188 146 N C 1.807 177.357 175.510 0.066 0.000 1.019 146 N CA 1.772 54.904 53.050 0.136 0.000 0.857 146 N CB -0.476 38.099 38.487 0.146 0.000 0.997 146 N HN 0.523 nan 8.380 nan 0.000 0.426 147 A N 0.233 123.055 122.820 0.004 0.000 1.874 147 A HA 0.013 4.333 4.320 0.000 0.000 0.214 147 A C 2.427 179.989 177.584 -0.036 0.000 1.189 147 A CA 0.946 52.976 52.037 -0.012 0.000 0.615 147 A CB -0.634 18.348 19.000 -0.030 0.000 0.830 147 A HN 0.084 nan 8.150 nan 0.000 0.443 148 V N 0.343 120.188 119.914 -0.114 0.000 2.407 148 V HA -0.216 3.904 4.120 0.000 0.000 0.248 148 V C 2.741 178.787 176.094 -0.080 0.000 1.055 148 V CA 2.246 64.431 62.300 -0.193 0.000 1.049 148 V CB -0.843 30.649 31.823 -0.552 0.000 0.662 148 V HN 0.540 nan 8.190 nan 0.000 0.455 149 S N -0.244 115.479 115.700 0.038 0.000 2.356 149 S HA -0.212 4.258 4.470 0.000 0.000 0.223 149 S C 1.990 176.581 174.600 -0.014 0.000 1.032 149 S CA 1.549 59.871 58.200 0.203 0.000 1.005 149 S CB -0.267 63.103 63.200 0.283 0.000 0.867 149 S HN 0.608 nan 8.310 nan 0.000 0.449 150 K N 0.771 121.170 120.400 -0.001 0.000 2.057 150 K HA 0.004 4.324 4.320 0.000 0.000 0.207 150 K C 2.047 178.605 176.600 -0.070 0.000 1.049 150 K CA 1.185 57.452 56.287 -0.034 0.000 0.931 150 K CB -0.398 32.112 32.500 0.018 0.000 0.714 150 K HN 0.315 nan 8.250 nan 0.000 0.440 151 I N 1.240 121.793 120.570 -0.029 0.000 2.127 151 I HA -0.310 3.860 4.170 0.000 0.000 0.241 151 I C 2.593 178.651 176.117 -0.098 0.000 1.075 151 I CA 1.294 62.598 61.300 0.006 0.000 1.334 151 I CB -0.450 37.622 38.000 0.120 0.000 1.040 151 I HN 0.157 nan 8.210 nan 0.000 0.405 152 A N 0.713 123.398 122.820 -0.224 0.000 1.883 152 A HA -0.225 4.095 4.320 0.000 0.000 0.217 152 A C 2.537 179.735 177.584 -0.644 0.000 1.186 152 A CA 2.173 53.900 52.037 -0.515 0.000 0.624 152 A CB -1.042 17.748 19.000 -0.350 0.000 0.822 152 A HN 0.452 nan 8.150 nan 0.000 0.444 153 A N -0.005 122.297 122.820 -0.865 0.000 1.877 153 A HA -0.198 4.123 4.320 0.000 0.000 0.216 153 A C 1.932 179.374 177.584 -0.237 0.000 1.186 153 A CA 1.866 53.439 52.037 -0.773 0.000 0.620 153 A CB -0.608 17.928 19.000 -0.772 0.000 0.822 153 A HN 0.555 nan 8.150 nan 0.000 0.443 154 N N 0.194 118.812 118.700 -0.137 0.000 2.270 154 N HA -0.005 4.735 4.740 0.000 0.000 0.181 154 N C 1.839 177.311 175.510 -0.063 0.000 1.016 154 N CA 1.319 54.369 53.050 -0.000 0.000 0.870 154 N CB -0.532 37.969 38.487 0.024 0.000 0.979 154 N HN 0.461 nan 8.380 nan 0.000 0.431 155 A N 0.701 123.439 122.820 -0.137 0.000 1.902 155 A HA -0.068 4.252 4.320 0.000 0.000 0.217 155 A C 2.452 179.785 177.584 -0.419 0.000 1.181 155 A CA 1.251 53.152 52.037 -0.227 0.000 0.623 155 A CB -0.727 18.172 19.000 -0.168 0.000 0.818 155 A HN 0.093 nan 8.150 nan 0.000 0.443 156 V N 0.821 120.495 119.914 -0.399 0.000 2.427 156 V HA -0.209 3.911 4.120 0.000 0.000 0.248 156 V C 2.450 178.429 176.094 -0.192 0.000 1.051 156 V CA 2.026 64.103 62.300 -0.371 0.000 1.048 156 V CB -0.978 30.732 31.823 -0.188 0.000 0.666 156 V HN 0.626 nan 8.190 nan 0.000 0.456 157 N N 1.081 119.761 118.700 -0.034 0.000 2.149 157 N HA -0.148 4.592 4.740 0.000 0.000 0.188 157 N C 1.880 177.291 175.510 -0.165 0.000 1.019 157 N CA 1.788 54.853 53.050 0.026 0.000 0.857 157 N CB -0.547 38.013 38.487 0.121 0.000 0.997 157 N HN 0.474 nan 8.380 nan 0.000 0.426 158 G N 0.584 109.297 108.800 -0.145 0.000 2.402 158 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 158 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 158 G C 1.753 176.603 174.900 -0.083 0.000 1.162 158 G CA 0.581 45.633 45.100 -0.080 0.000 0.777 158 G HN 0.359 nan 8.290 nan 0.000 0.539 159 I N 0.368 120.831 120.570 -0.178 0.000 2.286 159 I HA -0.152 4.018 4.170 0.000 0.000 0.248 159 I C 2.737 178.724 176.117 -0.217 0.000 1.115 159 I CA 0.424 61.612 61.300 -0.187 0.000 1.392 159 I CB -0.198 37.626 38.000 -0.293 0.000 1.065 159 I HN 0.031 nan 8.210 nan 0.000 0.418 160 V N 0.344 120.098 119.914 -0.266 0.000 2.244 160 V HA -0.264 3.856 4.120 0.000 0.000 0.244 160 V C 2.452 178.215 176.094 -0.550 0.000 1.042 160 V CA 2.553 64.660 62.300 -0.321 0.000 1.006 160 V CB -0.929 30.746 31.823 -0.246 0.000 0.641 160 V HN 0.442 nan 8.190 nan 0.000 0.446 161 T N -0.102 114.123 114.554 -0.549 0.000 2.904 161 T HA -0.037 4.313 4.350 0.000 0.000 0.267 161 T C 1.353 175.641 174.700 -0.687 0.000 1.059 161 T CA 1.270 62.944 62.100 -0.710 0.000 1.137 161 T CB -0.278 68.176 68.868 -0.690 0.000 0.879 161 T HN 0.360 nan 8.240 nan 0.000 0.467 162 F N 1.571 121.377 119.950 -0.241 0.000 2.727 162 F HA 0.219 4.746 4.527 0.000 0.000 0.302 162 F C 1.906 177.625 175.800 -0.134 0.000 1.097 162 F CA -0.132 57.786 58.000 -0.138 0.000 1.330 162 F CB -0.328 38.616 39.000 -0.092 0.000 1.084 162 F HN 0.124 nan 8.300 nan 0.000 0.578 163 T N -5.530 108.967 114.554 -0.094 0.000 3.266 163 T HA 0.157 4.507 4.350 0.000 0.000 0.278 163 T C 1.031 175.693 174.700 -0.063 0.000 1.010 163 T CA -0.093 61.972 62.100 -0.058 0.000 0.909 163 T CB -0.952 67.876 68.868 -0.065 0.000 1.122 163 T HN 0.276 nan 8.240 nan 0.000 0.536 164 H N 1.318 120.392 119.070 0.007 0.000 2.456 164 H HA -0.020 4.536 4.556 0.000 0.000 0.296 164 H C 1.817 177.146 175.328 0.001 0.000 1.079 164 H CA 1.563 57.606 56.048 -0.008 0.000 1.322 164 H CB 0.200 29.953 29.762 -0.014 0.000 1.388 164 H HN 0.489 nan 8.280 nan 0.000 0.538 165 E N 0.485 120.761 120.200 0.126 0.000 2.338 165 E HA -0.079 4.271 4.350 0.000 0.000 0.197 165 E C 0.331 176.962 176.600 0.052 0.000 1.007 165 E CA 0.553 56.999 56.400 0.077 0.000 0.849 165 E CB 0.118 29.855 29.700 0.061 0.000 0.774 165 E HN 0.529 nan 8.360 nan 0.000 0.506 166 Q N 0.563 120.390 119.800 0.046 0.000 2.221 166 Q HA 0.168 4.508 4.340 0.000 0.000 0.242 166 Q C -0.039 175.977 176.000 0.027 0.000 0.940 166 Q CA -0.663 55.157 55.803 0.030 0.000 0.896 166 Q CB 0.913 29.664 28.738 0.021 0.000 1.226 166 Q HN 0.115 nan 8.270 nan 0.000 0.463 167 N N 1.068 119.781 118.700 0.021 0.000 2.353 167 N HA -0.137 4.603 4.740 0.000 0.000 0.248 167 N C 0.552 176.072 175.510 0.017 0.000 1.240 167 N CA -0.173 52.888 53.050 0.018 0.000 0.862 167 N CB 0.551 39.048 38.487 0.017 0.000 1.086 167 N HN 0.581 nan 8.380 nan 0.000 0.453 168 I N 4.083 124.663 120.570 0.016 0.000 2.252 168 I HA -0.213 3.957 4.170 0.000 0.000 0.245 168 I C 1.648 177.773 176.117 0.013 0.000 1.102 168 I CA 1.274 62.581 61.300 0.013 0.000 1.385 168 I CB -0.544 37.463 38.000 0.011 0.000 1.064 168 I HN 0.616 nan 8.210 nan 0.000 0.414 169 N N 0.801 119.511 118.700 0.016 0.000 2.166 169 N HA -0.160 4.580 4.740 0.000 0.000 0.186 169 N C 1.732 177.256 175.510 0.023 0.000 1.019 169 N CA 1.273 54.335 53.050 0.020 0.000 0.856 169 N CB -0.315 38.184 38.487 0.019 0.000 0.993 169 N HN 0.430 nan 8.380 nan 0.000 0.426 170 E N 0.719 120.932 120.200 0.022 0.000 2.106 170 E HA -0.059 4.291 4.350 0.000 0.000 0.192 170 E C 1.969 178.583 176.600 0.023 0.000 0.984 170 E CA 0.553 56.968 56.400 0.024 0.000 0.806 170 E CB -0.117 29.596 29.700 0.022 0.000 0.750 170 E HN 0.417 nan 8.360 nan 0.000 0.458 171 R N 0.341 120.849 120.500 0.014 0.000 2.092 171 R HA -0.037 4.303 4.340 0.000 0.000 0.231 171 R C 2.356 178.661 176.300 0.007 0.000 1.119 171 R CA 0.788 56.889 56.100 0.001 0.000 0.970 171 R CB -0.132 30.159 30.300 -0.016 0.000 0.864 171 R HN 0.131 nan 8.270 nan 0.000 0.440 172 I N 1.325 121.905 120.570 0.018 0.000 2.315 172 I HA -0.216 3.954 4.170 0.000 0.000 0.248 172 I C 1.919 178.072 176.117 0.060 0.000 1.117 172 I CA 1.505 62.825 61.300 0.033 0.000 1.404 172 I CB -0.724 37.297 38.000 0.034 0.000 1.071 172 I HN 0.140 nan 8.210 nan 0.000 0.419 173 K N 0.621 121.054 120.400 0.056 0.000 2.057 173 K HA -0.109 4.211 4.320 0.000 0.000 0.207 173 K C 2.203 178.854 176.600 0.087 0.000 1.049 173 K CA 1.093 57.422 56.287 0.070 0.000 0.931 173 K CB -0.172 32.361 32.500 0.055 0.000 0.714 173 K HN 0.228 nan 8.250 nan 0.000 0.440 174 L N 0.217 121.482 121.223 0.071 0.000 2.017 174 L HA -0.194 4.146 4.340 0.000 0.000 0.208 174 L C 2.615 179.557 176.870 0.120 0.000 1.073 174 L CA 0.914 55.803 54.840 0.083 0.000 0.745 174 L CB -0.311 41.777 42.059 0.049 0.000 0.894 174 L HN 0.234 nan 8.230 nan 0.000 0.432 175 M N 0.228 119.882 119.600 0.090 0.000 2.117 175 M HA -0.189 4.292 4.480 0.000 0.000 0.262 175 M C 1.911 178.331 176.300 0.199 0.000 1.065 175 M CA 1.763 57.131 55.300 0.113 0.000 1.114 175 M CB -0.472 32.146 32.600 0.031 0.000 1.361 175 M HN 0.136 nan 8.290 nan 0.000 0.408 176 N N 0.037 118.854 118.700 0.196 0.000 2.188 176 N HA -0.153 4.587 4.740 0.000 0.000 0.184 176 N C 1.657 177.343 175.510 0.294 0.000 1.018 176 N CA 1.183 54.409 53.050 0.293 0.000 0.858 176 N CB -0.420 38.229 38.487 0.271 0.000 0.989 176 N HN 0.298 nan 8.380 nan 0.000 0.426 177 K N 0.843 121.375 120.400 0.220 0.000 2.057 177 K HA -0.071 4.249 4.320 0.000 0.000 0.207 177 K C 1.874 178.586 176.600 0.188 0.000 1.049 177 K CA 0.797 57.197 56.287 0.189 0.000 0.931 177 K CB -0.740 31.851 32.500 0.151 0.000 0.714 177 K HN 0.111 nan 8.250 nan 0.000 0.440 178 F N 0.998 121.004 119.950 0.093 0.000 2.069 178 F HA -0.236 4.291 4.527 0.000 0.000 0.298 178 F C 1.946 177.829 175.800 0.138 0.000 1.113 178 F CA 2.215 60.272 58.000 0.095 0.000 1.214 178 F CB -0.787 38.238 39.000 0.041 0.000 0.978 178 F HN 0.037 nan 8.300 nan 0.000 0.474 179 S N 0.044 115.725 115.700 -0.031 0.000 2.370 179 S HA -0.318 4.152 4.470 0.000 0.000 0.226 179 S C 1.990 176.485 174.600 -0.176 0.000 1.033 179 S CA 1.543 59.648 58.200 -0.159 0.000 1.011 179 S CB -0.650 62.298 63.200 -0.420 0.000 0.852 179 S HN 0.623 nan 8.310 nan 0.000 0.457 180 Q N 0.639 120.421 119.800 -0.030 0.000 2.020 180 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 180 Q C 2.152 178.169 176.000 0.029 0.000 0.982 180 Q CA 1.366 57.243 55.803 0.124 0.000 0.838 180 Q CB -0.251 28.640 28.738 0.255 0.000 0.899 180 Q HN 0.526 nan 8.270 nan 0.000 0.423 181 I N 0.175 120.737 120.570 -0.014 0.000 2.127 181 I HA -0.296 3.874 4.170 0.000 0.000 0.241 181 I C 2.218 178.257 176.117 -0.130 0.000 1.075 181 I CA 1.365 62.634 61.300 -0.052 0.000 1.334 181 I CB -0.380 37.605 38.000 -0.025 0.000 1.040 181 I HN 0.247 nan 8.210 nan 0.000 0.405 182 F N 1.236 120.946 119.950 -0.400 0.000 2.102 182 F HA -0.222 4.305 4.527 0.000 0.000 0.298 182 F C 2.275 177.870 175.800 -0.342 0.000 1.105 182 F CA 1.718 59.457 58.000 -0.436 0.000 1.239 182 F CB -0.183 38.412 39.000 -0.675 0.000 0.991 182 F HN -0.118 nan 8.300 nan 0.000 0.474 183 L N -0.110 121.033 121.223 -0.132 0.000 2.056 183 L HA -0.237 4.103 4.340 0.000 0.000 0.207 183 L C 2.143 178.933 176.870 -0.134 0.000 1.078 183 L CA 1.564 56.293 54.840 -0.185 0.000 0.749 183 L CB -0.873 41.169 42.059 -0.029 0.000 0.901 183 L HN 0.197 nan 8.230 nan 0.000 0.433 184 N N 0.635 119.289 118.700 -0.076 0.000 2.364 184 N HA -0.123 4.618 4.740 0.000 0.000 0.183 184 N C 1.701 177.135 175.510 -0.126 0.000 1.022 184 N CA 1.247 54.265 53.050 -0.052 0.000 0.883 184 N CB -0.102 38.379 38.487 -0.010 0.000 0.965 184 N HN 0.242 nan 8.380 nan 0.000 0.438 185 G N -0.428 108.232 108.800 -0.233 0.000 2.572 185 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 185 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 185 G C 1.306 175.999 174.900 -0.344 0.000 1.133 185 G CA 0.122 45.046 45.100 -0.293 0.000 0.791 185 G HN 0.336 nan 8.290 nan 0.000 0.538 186 L N 1.065 122.061 121.223 -0.379 0.000 2.395 186 L HA 0.105 4.445 4.340 0.000 0.000 0.218 186 L C 1.574 178.346 176.870 -0.165 0.000 1.130 186 L CA -0.269 54.363 54.840 -0.346 0.000 0.826 186 L CB -0.387 41.408 42.059 -0.439 0.000 0.941 186 L HN 0.037 nan 8.230 nan 0.000 0.451 187 S N 0.000 115.636 115.700 -0.106 0.000 2.498 187 S HA 0.000 4.470 4.470 0.000 0.000 0.327 187 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 187 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517