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 1zzc_1_A DATA FIRST_RESID 5 DATA SEQUENCE KTASTGFAEL LKDRREQVKM DHAALASLLG ETPETVAAWE NGEGGELTLT DATA SEQUENCE QLGRIAHVLG TSIGALTPPA GNDLDDGVII QMPXXXXXXX XXXXXXXYYV DATA SEQUENCE YNCLVRTKRA PSLVPLVVDV LTDNPDDAKF NSGHAGNEFL FVLEGEIHMK DATA SEQUENCE WGDKXNPKEA LLPTGASMFV EEHVPHAFTA AKGTGSAKLI AVNF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.615 176.600 0.025 0.000 0.988 5 K CA 0.000 56.300 56.287 0.022 0.000 0.838 5 K CB 0.000 nan 32.500 nan 0.000 1.064 6 T N -0.000 114.570 114.554 0.028 0.000 2.724 6 T HA 0.603 4.953 4.350 -0.001 0.000 0.324 6 T C 1.784 176.506 174.700 0.036 0.000 1.071 6 T CA 0.665 62.781 62.100 0.028 0.000 1.061 6 T CB 0.257 69.143 68.868 0.030 0.000 0.990 6 T HN 1.653 nan 8.240 nan 0.000 0.543 7 A N 0.737 123.572 122.820 0.025 0.000 1.930 7 A HA 0.080 4.400 4.320 -0.001 0.000 0.217 7 A C 2.788 180.410 177.584 0.064 0.000 1.175 7 A CA 2.197 54.249 52.037 0.026 0.000 0.627 7 A CB -0.855 18.137 19.000 -0.014 0.000 0.815 7 A HN 0.734 nan 8.150 nan 0.000 0.443 8 S N -0.408 115.324 115.700 0.054 0.000 2.368 8 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 8 S C 2.014 176.705 174.600 0.152 0.000 1.030 8 S CA 1.809 60.069 58.200 0.101 0.000 0.999 8 S CB -0.582 62.657 63.200 0.065 0.000 0.844 8 S HN 0.652 nan 8.310 nan 0.000 0.459 9 T N 1.472 116.085 114.554 0.098 0.000 2.777 9 T HA 0.004 4.354 4.350 -0.001 0.000 0.266 9 T C 2.053 176.801 174.700 0.080 0.000 1.040 9 T CA 1.279 63.428 62.100 0.081 0.000 1.141 9 T CB -0.695 68.205 68.868 0.054 0.000 0.868 9 T HN 0.551 nan 8.240 nan 0.000 0.444 10 G N 0.394 109.246 108.800 0.087 0.000 2.402 10 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.216 10 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.216 10 G C 1.371 176.333 174.900 0.103 0.000 1.162 10 G CA 0.401 45.548 45.100 0.078 0.000 0.777 10 G HN 0.519 nan 8.290 nan 0.000 0.539 11 F N 2.342 122.289 119.950 -0.004 0.000 2.102 11 F HA 0.019 4.545 4.527 -0.001 0.000 0.298 11 F C 2.828 178.638 175.800 0.017 0.000 1.105 11 F CA 1.562 59.555 58.000 -0.012 0.000 1.239 11 F CB -0.120 38.850 39.000 -0.049 0.000 0.991 11 F HN 0.238 nan 8.300 nan 0.000 0.474 12 A N 0.518 123.334 122.820 -0.006 0.000 1.892 12 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 12 A C 2.114 179.633 177.584 -0.109 0.000 1.188 12 A CA 2.786 54.782 52.037 -0.069 0.000 0.631 12 A CB -1.724 17.317 19.000 0.069 0.000 0.822 12 A HN 0.542 nan 8.150 nan 0.000 0.447 13 E N -0.303 119.866 120.200 -0.051 0.000 2.072 13 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 13 E C 1.970 178.527 176.600 -0.072 0.000 0.985 13 E CA 1.248 57.623 56.400 -0.041 0.000 0.801 13 E CB -0.798 28.897 29.700 -0.009 0.000 0.750 13 E HN 0.627 nan 8.360 nan 0.000 0.452 14 L N -0.654 120.513 121.223 -0.093 0.000 2.109 14 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 14 L C 2.788 179.567 176.870 -0.151 0.000 1.086 14 L CA 1.016 55.803 54.840 -0.089 0.000 0.760 14 L CB -0.217 41.816 42.059 -0.043 0.000 0.910 14 L HN 0.382 nan 8.230 nan 0.000 0.437 15 L N 0.521 121.549 121.223 -0.325 0.000 2.017 15 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 15 L C 2.567 179.352 176.870 -0.142 0.000 1.073 15 L CA 1.916 56.547 54.840 -0.349 0.000 0.745 15 L CB -0.606 41.020 42.059 -0.721 0.000 0.894 15 L HN 0.137 nan 8.230 nan 0.000 0.432 16 K N -0.837 119.498 120.400 -0.107 0.000 2.057 16 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 16 K C 1.796 178.381 176.600 -0.025 0.000 1.049 16 K CA 1.793 58.065 56.287 -0.025 0.000 0.931 16 K CB -0.225 32.274 32.500 -0.002 0.000 0.714 16 K HN 0.402 nan 8.250 nan 0.000 0.440 17 D N 0.301 120.679 120.400 -0.037 0.000 2.092 17 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 17 D C 2.071 178.359 176.300 -0.021 0.000 0.994 17 D CA 1.117 55.102 54.000 -0.025 0.000 0.828 17 D CB -0.156 40.630 40.800 -0.024 0.000 0.963 17 D HN 0.124 nan 8.370 nan 0.000 0.450 18 R N 1.236 121.720 120.500 -0.026 0.000 2.073 18 R HA -0.037 4.303 4.340 -0.001 0.000 0.234 18 R C 2.164 178.461 176.300 -0.006 0.000 1.134 18 R CA 1.421 57.512 56.100 -0.014 0.000 0.952 18 R CB -0.480 29.812 30.300 -0.014 0.000 0.850 18 R HN 0.065 nan 8.270 nan 0.000 0.433 19 R N 0.411 120.911 120.500 -0.001 0.000 2.091 19 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 19 R C 1.840 178.139 176.300 -0.001 0.000 1.136 19 R CA 2.135 58.244 56.100 0.014 0.000 0.959 19 R CB -0.190 30.135 30.300 0.042 0.000 0.856 19 R HN 0.400 nan 8.270 nan 0.000 0.437 20 E N -0.089 120.104 120.200 -0.011 0.000 2.152 20 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 20 E C 2.040 178.631 176.600 -0.016 0.000 0.983 20 E CA 1.027 57.414 56.400 -0.021 0.000 0.818 20 E CB -0.009 29.675 29.700 -0.026 0.000 0.758 20 E HN 0.451 nan 8.360 nan 0.000 0.467 21 Q N 0.845 120.638 119.800 -0.012 0.000 2.084 21 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 21 Q C 1.944 177.938 176.000 -0.009 0.000 0.978 21 Q CA 1.778 57.575 55.803 -0.010 0.000 0.844 21 Q CB 0.169 28.902 28.738 -0.008 0.000 0.898 21 Q HN 0.298 nan 8.270 nan 0.000 0.426 22 V N -2.471 117.439 119.914 -0.007 0.000 3.577 22 V HA 0.177 4.297 4.120 -0.001 0.000 0.294 22 V C -0.051 176.038 176.094 -0.008 0.000 1.317 22 V CA -0.126 62.169 62.300 -0.007 0.000 1.169 22 V CB -0.107 31.713 31.823 -0.006 0.000 1.011 22 V HN 0.225 nan 8.190 nan 0.000 0.426 23 K N -0.272 120.121 120.400 -0.012 0.000 3.071 23 K HA -0.192 4.128 4.320 -0.001 0.000 0.265 23 K C -0.071 176.520 176.600 -0.015 0.000 1.060 23 K CA 1.068 57.346 56.287 -0.016 0.000 0.767 23 K CB -1.669 30.823 32.500 -0.014 0.000 1.241 23 K HN 0.660 nan 8.250 nan 0.000 0.486 24 M N 0.968 120.561 119.600 -0.011 0.000 2.423 24 M HA 0.156 4.636 4.480 -0.001 0.000 0.335 24 M C 0.660 176.949 176.300 -0.019 0.000 1.177 24 M CA -0.678 54.619 55.300 -0.005 0.000 1.038 24 M CB 1.397 34.006 32.600 0.015 0.000 1.641 24 M HN 0.093 nan 8.290 nan 0.000 0.455 25 D N -0.653 119.732 120.400 -0.024 0.000 2.478 25 D HA 0.189 4.828 4.640 -0.001 0.000 0.263 25 D C 0.606 176.915 176.300 0.015 0.000 1.153 25 D CA -0.282 53.678 54.000 -0.065 0.000 1.038 25 D CB 0.279 41.033 40.800 -0.078 0.000 1.120 25 D HN 0.628 nan 8.370 nan 0.000 0.564 26 H N -0.733 118.320 119.070 -0.029 0.000 2.319 26 H HA -0.148 4.407 4.556 -0.001 0.000 0.297 26 H C 1.944 177.242 175.328 -0.050 0.000 1.097 26 H CA 1.487 57.507 56.048 -0.046 0.000 1.285 26 H CB 0.051 29.775 29.762 -0.062 0.000 1.368 26 H HN 0.533 nan 8.280 nan 0.000 0.495 27 A N 1.156 124.030 122.820 0.091 0.000 1.902 27 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 27 A C 2.579 180.177 177.584 0.024 0.000 1.181 27 A CA 1.496 53.552 52.037 0.033 0.000 0.623 27 A CB -0.984 18.027 19.000 0.018 0.000 0.818 27 A HN 0.486 nan 8.150 nan 0.000 0.443 28 A N -0.590 122.245 122.820 0.026 0.000 1.877 28 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 28 A C 2.145 179.750 177.584 0.035 0.000 1.186 28 A CA 1.806 53.857 52.037 0.023 0.000 0.620 28 A CB -0.636 18.374 19.000 0.016 0.000 0.822 28 A HN 0.703 nan 8.150 nan 0.000 0.443 29 L N -0.272 120.981 121.223 0.050 0.000 2.056 29 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 29 L C 2.653 179.559 176.870 0.059 0.000 1.078 29 L CA 2.109 56.991 54.840 0.070 0.000 0.749 29 L CB -0.911 41.209 42.059 0.102 0.000 0.901 29 L HN 0.343 nan 8.230 nan 0.000 0.433 30 A N -1.330 121.499 122.820 0.015 0.000 1.908 30 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 30 A C 2.346 179.935 177.584 0.009 0.000 1.181 30 A CA 1.985 54.005 52.037 -0.028 0.000 0.627 30 A CB -1.000 17.953 19.000 -0.078 0.000 0.818 30 A HN 0.527 nan 8.150 nan 0.000 0.445 31 S N -0.341 115.370 115.700 0.017 0.000 2.469 31 S HA -0.027 4.442 4.470 -0.001 0.000 0.238 31 S C 1.387 176.011 174.600 0.040 0.000 0.998 31 S CA 1.201 59.415 58.200 0.023 0.000 0.957 31 S CB -0.316 62.896 63.200 0.019 0.000 0.764 31 S HN 0.531 nan 8.310 nan 0.000 0.514 32 L N -0.009 121.247 121.223 0.056 0.000 2.607 32 L HA 0.299 4.638 4.340 -0.001 0.000 0.228 32 L C 0.971 177.900 176.870 0.099 0.000 1.123 32 L CA 0.393 55.277 54.840 0.073 0.000 0.890 32 L CB -0.014 42.089 42.059 0.073 0.000 1.103 32 L HN 0.244 nan 8.230 nan 0.000 0.468 33 L N -0.747 120.540 121.223 0.105 0.000 3.086 33 L HA 0.378 4.718 4.340 -0.001 0.000 0.274 33 L C 1.107 178.049 176.870 0.120 0.000 1.184 33 L CA 0.068 54.995 54.840 0.145 0.000 1.002 33 L CB 0.651 42.855 42.059 0.242 0.000 1.383 33 L HN 0.248 nan 8.230 nan 0.000 0.582 34 G N 0.733 109.577 108.800 0.074 0.000 2.221 34 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.265 34 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.265 34 G C -0.042 174.885 174.900 0.044 0.000 1.041 34 G CA 0.183 45.317 45.100 0.055 0.000 0.807 34 G HN 0.341 nan 8.290 nan 0.000 0.502 35 E N -0.506 119.703 120.200 0.014 0.000 2.410 35 E HA 0.617 4.967 4.350 -0.001 0.000 0.269 35 E C 0.511 177.056 176.600 -0.092 0.000 0.937 35 E CA -0.039 56.331 56.400 -0.050 0.000 0.793 35 E CB 1.320 30.942 29.700 -0.131 0.000 1.314 35 E HN 0.453 nan 8.360 nan 0.000 0.447 36 T N -2.183 112.293 114.554 -0.129 0.000 2.874 36 T HA 0.268 4.617 4.350 -0.001 0.000 0.281 36 T C -1.772 172.819 174.700 -0.181 0.000 0.994 36 T CA -1.497 60.531 62.100 -0.120 0.000 1.015 36 T CB 1.186 69.992 68.868 -0.104 0.000 1.028 36 T HN 0.099 nan 8.240 nan 0.000 0.523 37 P HA 0.017 nan 4.420 nan 0.000 0.221 37 P C 1.600 178.754 177.300 -0.245 0.000 1.150 37 P CA 1.573 64.587 63.100 -0.145 0.000 0.800 37 P CB -0.319 31.363 31.700 -0.030 0.000 0.787 38 E N 0.361 120.447 120.200 -0.190 0.000 2.110 38 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 38 E C 2.036 178.457 176.600 -0.298 0.000 0.988 38 E CA 2.050 58.333 56.400 -0.196 0.000 0.804 38 E CB -2.069 27.559 29.700 -0.120 0.000 0.745 38 E HN 0.249 nan 8.360 nan 0.000 0.458 39 T N 0.218 114.556 114.554 -0.360 0.000 2.821 39 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 39 T C 2.190 176.307 174.700 -0.972 0.000 1.046 39 T CA 1.309 63.091 62.100 -0.530 0.000 1.139 39 T CB -0.207 68.374 68.868 -0.478 0.000 0.871 39 T HN 0.289 nan 8.240 nan 0.000 0.454 40 V N 1.764 121.115 119.914 -0.938 0.000 2.343 40 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 40 V C 2.871 178.579 176.094 -0.644 0.000 1.051 40 V CA 1.660 63.404 62.300 -0.927 0.000 1.036 40 V CB -1.164 30.338 31.823 -0.535 0.000 0.654 40 V HN 0.515 nan 8.190 nan 0.000 0.451 41 A N -0.013 122.358 122.820 -0.748 0.000 1.933 41 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 41 A C 2.427 179.868 177.584 -0.239 0.000 1.175 41 A CA 1.963 53.623 52.037 -0.628 0.000 0.628 41 A CB -0.691 18.029 19.000 -0.467 0.000 0.814 41 A HN 0.563 nan 8.150 nan 0.000 0.444 42 A N -0.919 121.765 122.820 -0.227 0.000 1.902 42 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 42 A C 1.959 179.618 177.584 0.127 0.000 1.181 42 A CA 1.496 53.500 52.037 -0.055 0.000 0.623 42 A CB -0.850 18.112 19.000 -0.062 0.000 0.818 42 A HN 0.729 nan 8.150 nan 0.000 0.443 43 W N 0.325 121.631 121.300 0.009 0.000 2.338 43 W HA -0.109 4.551 4.660 -0.001 0.000 0.304 43 W C 2.016 178.562 176.519 0.045 0.000 1.212 43 W CA 1.064 58.468 57.345 0.098 0.000 1.264 43 W CB -1.145 28.423 29.460 0.181 0.000 1.142 43 W HN 0.518 nan 8.180 nan 0.000 0.512 44 E N -0.606 119.714 120.200 0.200 0.000 2.478 44 E HA -0.151 4.199 4.350 -0.001 0.000 0.198 44 E C 1.158 177.807 176.600 0.081 0.000 1.046 44 E CA 0.526 56.981 56.400 0.092 0.000 0.870 44 E CB -0.314 29.433 29.700 0.080 0.000 0.818 44 E HN 0.128 nan 8.360 nan 0.000 0.527 45 N N -0.565 118.191 118.700 0.093 0.000 2.235 45 N HA 0.043 4.783 4.740 -0.001 0.000 0.209 45 N C 0.496 176.061 175.510 0.091 0.000 1.122 45 N CA 0.624 53.718 53.050 0.073 0.000 0.845 45 N CB 0.910 39.427 38.487 0.049 0.000 1.004 45 N HN 0.136 nan 8.380 nan 0.000 0.499 46 G N 0.238 109.116 108.800 0.131 0.000 2.157 46 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 46 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 46 G C 0.248 175.237 174.900 0.148 0.000 0.982 46 G CA 0.100 45.280 45.100 0.133 0.000 0.650 46 G HN 0.498 nan 8.290 nan 0.000 0.527 47 E N 0.200 120.516 120.200 0.193 0.000 2.370 47 E HA 0.378 4.728 4.350 -0.001 0.000 0.194 47 E C 1.885 178.640 176.600 0.257 0.000 1.057 47 E CA 0.223 56.741 56.400 0.196 0.000 1.011 47 E CB 0.279 30.084 29.700 0.174 0.000 1.132 47 E HN 0.413 nan 8.360 nan 0.000 0.450 48 G N 0.228 109.153 108.800 0.209 0.000 3.189 48 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.225 48 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.225 48 G C 1.306 176.103 174.900 -0.172 0.000 1.159 48 G CA 0.184 45.266 45.100 -0.030 0.000 0.763 48 G HN 0.358 nan 8.290 nan 0.000 0.549 49 G N 0.968 109.734 108.800 -0.058 0.000 2.485 49 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.221 49 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.221 49 G C 1.411 176.246 174.900 -0.108 0.000 1.115 49 G CA 0.666 45.716 45.100 -0.084 0.000 0.751 49 G HN 0.398 nan 8.290 nan 0.000 0.567 50 E N -0.203 119.946 120.200 -0.085 0.000 2.479 50 E HA 0.184 4.533 4.350 -0.001 0.000 0.193 50 E C 0.926 177.455 176.600 -0.118 0.000 1.049 50 E CA -0.318 56.038 56.400 -0.074 0.000 0.870 50 E CB 0.120 29.807 29.700 -0.020 0.000 0.944 50 E HN 0.375 nan 8.360 nan 0.000 0.492 51 L N 2.216 123.308 121.223 -0.219 0.000 2.490 51 L HA -0.008 4.331 4.340 -0.001 0.000 0.274 51 L C 1.158 177.884 176.870 -0.239 0.000 1.201 51 L CA 0.199 54.863 54.840 -0.294 0.000 0.869 51 L CB 0.235 41.945 42.059 -0.582 0.000 1.123 51 L HN 0.025 nan 8.230 nan 0.000 0.484 52 T N 0.055 114.505 114.554 -0.174 0.000 2.874 52 T HA 0.171 4.521 4.350 -0.001 0.000 0.281 52 T C 0.933 175.546 174.700 -0.145 0.000 0.994 52 T CA -0.845 61.176 62.100 -0.132 0.000 1.015 52 T CB 1.232 70.052 68.868 -0.081 0.000 1.028 52 T HN 0.480 nan 8.240 nan 0.000 0.523 53 L N 1.522 122.678 121.223 -0.111 0.000 2.042 53 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 53 L C 2.574 179.396 176.870 -0.081 0.000 1.076 53 L CA 2.254 57.036 54.840 -0.098 0.000 0.749 53 L CB -1.582 40.436 42.059 -0.069 0.000 0.893 53 L HN 0.962 nan 8.230 nan 0.000 0.432 54 T N -0.649 113.866 114.554 -0.065 0.000 2.708 54 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 54 T C 1.830 176.501 174.700 -0.048 0.000 1.037 54 T CA 1.887 63.958 62.100 -0.047 0.000 1.146 54 T CB -0.216 68.631 68.868 -0.036 0.000 0.865 54 T HN 0.507 nan 8.240 nan 0.000 0.435 55 Q N 0.237 119.996 119.800 -0.068 0.000 2.124 55 Q HA 0.035 4.375 4.340 -0.001 0.000 0.202 55 Q C 2.398 178.335 176.000 -0.105 0.000 0.977 55 Q CA 0.978 56.738 55.803 -0.072 0.000 0.850 55 Q CB -0.339 28.336 28.738 -0.105 0.000 0.901 55 Q HN 0.472 nan 8.270 nan 0.000 0.429 56 L N -0.336 120.793 121.223 -0.156 0.000 2.093 56 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 56 L C 2.379 179.224 176.870 -0.042 0.000 1.085 56 L CA 1.079 55.824 54.840 -0.158 0.000 0.755 56 L CB -0.681 41.249 42.059 -0.215 0.000 0.904 56 L HN 0.325 nan 8.230 nan 0.000 0.435 57 G N -0.459 108.323 108.800 -0.030 0.000 2.422 57 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 57 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 57 G C 1.761 176.695 174.900 0.057 0.000 1.146 57 G CA 0.581 45.687 45.100 0.011 0.000 0.769 57 G HN 0.261 nan 8.290 nan 0.000 0.547 58 R N -0.074 120.455 120.500 0.048 0.000 2.090 58 R HA 0.115 4.455 4.340 -0.001 0.000 0.228 58 R C 2.508 178.898 176.300 0.150 0.000 1.110 58 R CA 0.748 56.910 56.100 0.104 0.000 0.973 58 R CB -0.275 30.073 30.300 0.079 0.000 0.869 58 R HN 0.402 nan 8.270 nan 0.000 0.440 59 I N 0.896 121.531 120.570 0.108 0.000 2.179 59 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 59 I C 2.579 178.775 176.117 0.132 0.000 1.088 59 I CA 1.423 62.806 61.300 0.140 0.000 1.357 59 I CB -0.404 37.673 38.000 0.129 0.000 1.051 59 I HN 0.281 nan 8.210 nan 0.000 0.409 60 A N 0.157 123.047 122.820 0.117 0.000 1.908 60 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 60 A C 2.193 179.836 177.584 0.099 0.000 1.181 60 A CA 2.292 54.389 52.037 0.101 0.000 0.627 60 A CB -1.060 17.993 19.000 0.087 0.000 0.818 60 A HN 0.580 nan 8.150 nan 0.000 0.445 61 H N 0.492 119.587 119.070 0.041 0.000 2.290 61 H HA -0.126 4.430 4.556 -0.001 0.000 0.298 61 H C 1.930 177.283 175.328 0.041 0.000 1.087 61 H CA 2.913 58.982 56.048 0.035 0.000 1.291 61 H CB -0.404 29.376 29.762 0.030 0.000 1.369 61 H HN 0.327 nan 8.280 nan 0.000 0.492 62 V N -0.818 119.057 119.914 -0.066 0.000 2.759 62 V HA -0.072 4.048 4.120 -0.001 0.000 0.256 62 V C 2.000 178.047 176.094 -0.079 0.000 1.080 62 V CA 1.649 63.878 62.300 -0.119 0.000 1.101 62 V CB -0.733 31.115 31.823 0.042 0.000 0.698 62 V HN 0.387 nan 8.190 nan 0.000 0.477 63 L N 1.385 122.593 121.223 -0.025 0.000 2.611 63 L HA 0.451 4.791 4.340 -0.001 0.000 0.229 63 L C 1.777 178.629 176.870 -0.030 0.000 1.137 63 L CA 0.532 55.367 54.840 -0.008 0.000 0.901 63 L CB -0.651 41.426 42.059 0.029 0.000 1.098 63 L HN 0.606 nan 8.230 nan 0.000 0.456 64 G N 0.688 109.443 108.800 -0.076 0.000 2.305 64 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.287 64 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.287 64 G C 0.215 175.107 174.900 -0.015 0.000 1.036 64 G CA 0.798 45.859 45.100 -0.064 0.000 0.887 64 G HN 0.378 nan 8.290 nan 0.000 0.505 65 T N -1.671 112.888 114.554 0.007 0.000 2.598 65 T HA 0.776 5.126 4.350 -0.001 0.000 0.289 65 T C 0.351 175.077 174.700 0.043 0.000 1.056 65 T CA 0.843 62.958 62.100 0.025 0.000 1.088 65 T CB 1.168 70.049 68.868 0.022 0.000 1.519 65 T HN 1.313 nan 8.240 nan 0.000 0.488 66 S N -0.224 115.501 115.700 0.042 0.000 2.664 66 S HA 0.554 5.024 4.470 -0.001 0.000 0.304 66 S C 1.404 176.035 174.600 0.052 0.000 1.099 66 S CA -0.800 57.428 58.200 0.046 0.000 1.003 66 S CB 0.690 63.911 63.200 0.036 0.000 1.092 66 S HN 0.634 nan 8.310 nan 0.000 0.525 67 I N 1.284 121.881 120.570 0.046 0.000 2.286 67 I HA -0.073 4.097 4.170 -0.001 0.000 0.248 67 I C 2.678 178.826 176.117 0.051 0.000 1.115 67 I CA 1.498 62.826 61.300 0.047 0.000 1.392 67 I CB -0.976 37.032 38.000 0.013 0.000 1.065 67 I HN 0.948 nan 8.210 nan 0.000 0.418 68 G N 0.688 109.511 108.800 0.037 0.000 2.469 68 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 68 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 68 G C 1.792 176.717 174.900 0.042 0.000 1.150 68 G CA 0.838 45.959 45.100 0.035 0.000 0.763 68 G HN 0.511 nan 8.290 nan 0.000 0.561 69 A N -0.081 122.765 122.820 0.042 0.000 2.121 69 A HA 0.299 4.618 4.320 -0.001 0.000 0.218 69 A C 2.065 179.676 177.584 0.046 0.000 1.154 69 A CA 0.704 52.763 52.037 0.038 0.000 0.679 69 A CB -0.147 18.871 19.000 0.031 0.000 0.795 69 A HN 0.377 nan 8.150 nan 0.000 0.458 70 L N 0.133 121.403 121.223 0.077 0.000 2.728 70 L HA 0.151 4.491 4.340 -0.001 0.000 0.238 70 L C 0.331 177.314 176.870 0.188 0.000 1.143 70 L CA 0.250 55.158 54.840 0.113 0.000 0.937 70 L CB 0.045 42.217 42.059 0.189 0.000 1.225 70 L HN 0.396 nan 8.230 nan 0.000 0.507 71 T N -2.696 111.933 114.554 0.125 0.000 2.893 71 T HA 0.546 4.896 4.350 -0.001 0.000 0.291 71 T C -2.721 172.021 174.700 0.069 0.000 1.028 71 T CA -2.013 60.157 62.100 0.116 0.000 0.995 71 T CB 2.158 71.070 68.868 0.074 0.000 1.051 71 T HN -0.218 nan 8.240 nan 0.000 0.470 72 P HA 0.279 nan 4.420 nan 0.000 0.270 72 P C -2.190 175.128 177.300 0.030 0.000 1.223 72 P CA -0.900 62.225 63.100 0.041 0.000 0.785 72 P CB -0.607 31.117 31.700 0.041 0.000 0.923 73 P HA 0.059 nan 4.420 nan 0.000 0.273 73 P C 0.812 178.122 177.300 0.017 0.000 1.250 73 P CA -0.253 62.859 63.100 0.019 0.000 0.793 73 P CB 0.237 31.947 31.700 0.017 0.000 1.011 74 A N 0.438 123.266 122.820 0.014 0.000 1.948 74 A HA 0.172 4.492 4.320 -0.001 0.000 0.220 74 A C 1.173 178.763 177.584 0.011 0.000 1.177 74 A CA 1.982 54.026 52.037 0.011 0.000 0.636 74 A CB -1.434 17.572 19.000 0.010 0.000 0.815 74 A HN 1.059 nan 8.150 nan 0.000 0.449 75 G N -2.190 106.617 108.800 0.012 0.000 2.371 75 G HA2 0.170 4.129 3.960 -0.001 0.000 0.663 75 G HA3 0.170 4.129 3.960 -0.001 0.000 0.663 75 G C -1.119 173.787 174.900 0.009 0.000 1.311 75 G CA -0.112 44.994 45.100 0.011 0.000 0.985 75 G HN 0.623 nan 8.290 nan 0.000 0.566 76 N N 0.667 119.372 118.700 0.009 0.000 2.524 76 N HA 0.456 5.195 4.740 -0.001 0.000 0.261 76 N C -0.160 175.354 175.510 0.006 0.000 0.998 76 N CA -0.090 52.964 53.050 0.007 0.000 0.915 76 N CB 1.450 39.941 38.487 0.007 0.000 1.187 76 N HN 0.594 nan 8.380 nan 0.000 0.507 77 D N 2.891 123.294 120.400 0.006 0.000 2.463 77 D HA 0.149 4.789 4.640 -0.001 0.000 0.224 77 D C 0.367 176.670 176.300 0.004 0.000 1.174 77 D CA -0.072 53.931 54.000 0.005 0.000 0.829 77 D CB 0.041 40.845 40.800 0.006 0.000 0.993 77 D HN 0.303 nan 8.370 nan 0.000 0.497 78 L N -0.047 121.178 121.223 0.004 0.000 2.399 78 L HA 0.402 4.742 4.340 -0.001 0.000 0.265 78 L C -0.063 176.808 176.870 0.001 0.000 1.089 78 L CA -0.879 53.962 54.840 0.002 0.000 0.802 78 L CB 1.038 43.097 42.059 0.001 0.000 1.180 78 L HN -0.137 nan 8.230 nan 0.000 0.454 79 D N 0.886 121.286 120.400 0.000 0.000 2.472 79 D HA 0.296 4.936 4.640 -0.001 0.000 0.234 79 D C 0.247 176.546 176.300 -0.002 0.000 1.088 79 D CA 0.590 54.590 54.000 -0.000 0.000 0.882 79 D CB 0.467 41.267 40.800 -0.000 0.000 1.037 79 D HN 0.686 nan 8.370 nan 0.000 0.520 80 D N 2.151 122.550 120.400 -0.002 0.000 2.697 80 D HA 0.033 4.673 4.640 -0.001 0.000 0.235 80 D C 1.218 177.515 176.300 -0.005 0.000 1.167 80 D CA 1.377 55.375 54.000 -0.003 0.000 0.656 80 D CB -2.046 38.752 40.800 -0.003 0.000 1.025 80 D HN 1.377 nan 8.370 nan 0.000 0.419 81 G N -3.150 105.648 108.800 -0.004 0.000 2.175 81 G HA2 0.247 4.206 3.960 -0.001 0.000 0.244 81 G HA3 0.247 4.206 3.960 -0.001 0.000 0.244 81 G C 0.903 175.798 174.900 -0.008 0.000 0.982 81 G CA 1.331 46.428 45.100 -0.006 0.000 0.641 81 G HN 2.409 nan 8.290 nan 0.000 0.527 82 V N -1.939 117.971 119.914 -0.006 0.000 3.114 82 V HA 0.919 5.039 4.120 -0.001 0.000 0.308 82 V C -0.509 175.582 176.094 -0.004 0.000 1.168 82 V CA -0.970 61.325 62.300 -0.007 0.000 1.015 82 V CB 2.517 34.334 31.823 -0.010 0.000 1.050 82 V HN 0.984 nan 8.190 nan 0.000 0.433 83 I N 2.405 122.973 120.570 -0.004 0.000 2.619 83 I HA 0.708 4.878 4.170 -0.001 0.000 0.292 83 I C -1.483 174.634 176.117 -0.000 0.000 1.100 83 I CA -0.931 60.368 61.300 -0.000 0.000 1.043 83 I CB 1.890 39.892 38.000 0.002 0.000 1.239 83 I HN 0.791 nan 8.210 nan 0.000 0.420 84 I N 6.338 126.909 120.570 0.002 0.000 2.545 84 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 84 I C -0.829 175.292 176.117 0.007 0.000 1.040 84 I CA -0.495 60.807 61.300 0.003 0.000 1.068 84 I CB 2.042 40.042 38.000 0.001 0.000 1.251 84 I HN 0.531 nan 8.210 nan 0.000 0.424 85 Q N 5.892 125.698 119.800 0.009 0.000 2.330 85 Q HA 0.507 4.846 4.340 -0.001 0.000 0.269 85 Q C -1.160 174.848 176.000 0.014 0.000 1.022 85 Q CA -0.907 54.904 55.803 0.013 0.000 0.796 85 Q CB 1.740 30.489 28.738 0.018 0.000 1.271 85 Q HN 0.480 nan 8.270 nan 0.000 0.450 86 M N 3.599 123.207 119.600 0.014 0.000 2.247 86 M HA 0.372 4.852 4.480 -0.001 0.000 0.326 86 M C -1.659 174.652 176.300 0.018 0.000 1.134 86 M CA -1.698 53.611 55.300 0.014 0.000 1.136 86 M CB -0.297 32.310 32.600 0.012 0.000 1.454 86 M HN 0.656 nan 8.290 nan 0.000 0.467 103 Y N 0.388 120.603 120.300 -0.140 0.000 2.492 103 Y HA 0.624 5.174 4.550 -0.001 0.000 0.346 103 Y C -0.385 175.280 175.900 -0.392 0.000 0.997 103 Y CA -1.642 56.272 58.100 -0.309 0.000 1.025 103 Y CB 2.363 40.553 38.460 -0.450 0.000 1.263 103 Y HN 0.619 nan 8.280 nan 0.000 0.454 104 V N -0.401 119.327 119.914 -0.310 0.000 2.531 104 V HA 0.614 4.733 4.120 -0.001 0.000 0.301 104 V C -1.631 174.280 176.094 -0.306 0.000 1.034 104 V CA -1.208 60.964 62.300 -0.213 0.000 0.865 104 V CB 1.052 32.832 31.823 -0.071 0.000 0.995 104 V HN 0.629 nan 8.190 nan 0.000 0.424 105 Y N 2.101 122.459 120.300 0.096 0.000 2.353 105 Y HA 0.627 5.177 4.550 -0.001 0.000 0.340 105 Y C 1.040 176.978 175.900 0.064 0.000 0.972 105 Y CA -0.176 57.976 58.100 0.087 0.000 1.157 105 Y CB 0.968 39.473 38.460 0.075 0.000 1.157 105 Y HN 0.850 nan 8.280 nan 0.000 0.495 106 N N 2.652 121.457 118.700 0.175 0.000 2.500 106 N HA 0.353 5.092 4.740 -0.001 0.000 0.236 106 N C -0.722 174.861 175.510 0.122 0.000 1.022 106 N CA -0.712 52.411 53.050 0.120 0.000 0.935 106 N CB -0.018 38.518 38.487 0.082 0.000 1.147 106 N HN 0.740 nan 8.380 nan 0.000 0.512 107 C N 3.054 122.419 119.300 0.109 0.000 2.627 107 C HA 0.330 4.790 4.460 -0.001 0.000 0.404 107 C C 1.162 176.192 174.990 0.066 0.000 1.340 107 C CA -0.685 58.384 59.018 0.085 0.000 1.758 107 C CB -1.793 25.985 27.740 0.063 0.000 2.501 107 C HN 0.720 nan 8.230 nan 0.000 0.588 108 L N 3.057 124.319 121.223 0.065 0.000 2.569 108 L HA 0.438 4.778 4.340 -0.001 0.000 0.247 108 L C 0.739 177.634 176.870 0.041 0.000 1.135 108 L CA -0.630 54.242 54.840 0.053 0.000 0.812 108 L CB 0.025 42.119 42.059 0.059 0.000 1.431 108 L HN 0.374 nan 8.230 nan 0.000 0.499 109 V N 1.302 121.236 119.914 0.032 0.000 2.752 109 V HA -0.026 4.094 4.120 -0.001 0.000 0.306 109 V C 0.236 176.344 176.094 0.024 0.000 1.099 109 V CA 0.737 63.051 62.300 0.024 0.000 1.240 109 V CB 0.141 31.974 31.823 0.017 0.000 0.887 109 V HN 0.629 nan 8.190 nan 0.000 0.499 110 R N 3.229 123.740 120.500 0.019 0.000 2.855 110 R HA 0.707 5.047 4.340 -0.001 0.000 0.266 110 R C -1.013 175.295 176.300 0.014 0.000 1.034 110 R CA -0.642 55.469 56.100 0.018 0.000 0.944 110 R CB 2.243 32.553 30.300 0.017 0.000 1.219 110 R HN 0.705 nan 8.270 nan 0.000 0.474 111 T N -0.417 114.145 114.554 0.014 0.000 3.041 111 T HA 0.218 4.568 4.350 -0.001 0.000 0.321 111 T C -0.039 174.668 174.700 0.012 0.000 1.184 111 T CA -0.685 61.422 62.100 0.011 0.000 1.050 111 T CB 1.540 70.413 68.868 0.009 0.000 1.159 111 T HN 0.562 nan 8.240 nan 0.000 0.469 112 K N 1.798 122.204 120.400 0.010 0.000 2.442 112 K HA 0.073 4.393 4.320 -0.001 0.000 0.198 112 K C 1.881 178.488 176.600 0.011 0.000 1.042 112 K CA 0.493 56.786 56.287 0.010 0.000 0.958 112 K CB 0.128 32.634 32.500 0.008 0.000 0.766 112 K HN 0.305 nan 8.250 nan 0.000 0.474 113 R N -0.019 120.488 120.500 0.011 0.000 2.275 113 R HA 0.084 4.424 4.340 -0.001 0.000 0.199 113 R C 0.335 176.644 176.300 0.015 0.000 0.989 113 R CA 0.385 56.492 56.100 0.011 0.000 1.016 113 R CB 0.534 30.839 30.300 0.008 0.000 0.918 113 R HN 0.019 nan 8.270 nan 0.000 0.473 114 A N 0.788 123.619 122.820 0.019 0.000 3.422 114 A HA 0.384 4.703 4.320 -0.001 0.000 0.271 114 A C -2.168 175.433 177.584 0.029 0.000 1.104 114 A CA -0.934 51.120 52.037 0.028 0.000 0.899 114 A CB 0.890 19.908 19.000 0.031 0.000 1.309 114 A HN -0.118 nan 8.150 nan 0.000 0.580 115 P HA -0.218 nan 4.420 nan 0.000 0.217 115 P C 1.697 179.007 177.300 0.016 0.000 1.148 115 P CA 2.181 65.290 63.100 0.016 0.000 0.828 115 P CB 0.187 31.894 31.700 0.012 0.000 0.783 116 S N -1.605 114.110 115.700 0.024 0.000 2.522 116 S HA -0.024 4.445 4.470 -0.001 0.000 0.227 116 S C 0.801 175.426 174.600 0.042 0.000 0.986 116 S CA -0.127 58.084 58.200 0.018 0.000 0.929 116 S CB -1.099 62.109 63.200 0.014 0.000 0.769 116 S HN 0.013 nan 8.310 nan 0.000 0.529 117 L N 2.984 124.246 121.223 0.064 0.000 2.385 117 L HA 0.430 4.769 4.340 -0.001 0.000 0.281 117 L C -0.953 175.949 176.870 0.053 0.000 1.106 117 L CA 0.056 54.947 54.840 0.087 0.000 0.856 117 L CB 0.654 42.756 42.059 0.071 0.000 1.186 117 L HN 0.116 nan 8.230 nan 0.000 0.453 118 V N 7.781 127.728 119.914 0.055 0.000 2.380 118 V HA 0.423 4.543 4.120 -0.001 0.000 0.272 118 V C -2.280 173.850 176.094 0.059 0.000 1.011 118 V CA -0.986 61.334 62.300 0.032 0.000 0.826 118 V CB 1.152 32.967 31.823 -0.013 0.000 1.040 118 V HN 0.692 nan 8.190 nan 0.000 0.441 119 P HA 0.698 nan 4.420 nan 0.000 0.292 119 P C -1.142 176.216 177.300 0.096 0.000 1.283 119 P CA -0.493 62.663 63.100 0.094 0.000 0.835 119 P CB 2.252 34.002 31.700 0.084 0.000 1.017 120 L N 1.461 122.757 121.223 0.122 0.000 2.466 120 L HA 0.471 4.810 4.340 -0.001 0.000 0.258 120 L C -0.611 176.347 176.870 0.147 0.000 0.973 120 L CA -1.269 53.658 54.840 0.146 0.000 0.826 120 L CB 2.493 44.674 42.059 0.204 0.000 1.372 120 L HN 0.011 nan 8.230 nan 0.000 0.409 121 V N 2.763 122.758 119.914 0.135 0.000 2.370 121 V HA 0.374 4.493 4.120 -0.001 0.000 0.279 121 V C -0.156 176.007 176.094 0.115 0.000 1.029 121 V CA -0.552 61.813 62.300 0.109 0.000 0.870 121 V CB 1.812 33.684 31.823 0.083 0.000 0.984 121 V HN 0.415 nan 8.190 nan 0.000 0.451 122 V N 4.568 124.550 119.914 0.113 0.000 2.370 122 V HA 0.388 4.508 4.120 -0.001 0.000 0.283 122 V C -0.160 175.962 176.094 0.046 0.000 1.023 122 V CA -0.735 61.618 62.300 0.089 0.000 0.857 122 V CB 1.605 33.572 31.823 0.239 0.000 0.985 122 V HN 0.769 nan 8.190 nan 0.000 0.443 123 D N 3.639 124.022 120.400 -0.028 0.000 2.280 123 D HA 0.333 4.973 4.640 -0.001 0.000 0.243 123 D C -0.481 175.783 176.300 -0.059 0.000 1.129 123 D CA -0.047 53.932 54.000 -0.034 0.000 0.848 123 D CB 2.379 43.147 40.800 -0.054 0.000 1.107 123 D HN 0.270 nan 8.370 nan 0.000 0.471 124 V N 4.408 124.301 119.914 -0.035 0.000 2.333 124 V HA 0.148 4.267 4.120 -0.001 0.000 0.274 124 V C 1.248 177.224 176.094 -0.196 0.000 1.028 124 V CA -0.379 61.845 62.300 -0.126 0.000 0.851 124 V CB 1.185 33.058 31.823 0.084 0.000 1.000 124 V HN 0.447 nan 8.190 nan 0.000 0.456 125 L N 2.943 123.973 121.223 -0.322 0.000 2.640 125 L HA 0.235 4.575 4.340 -0.001 0.000 0.230 125 L C 1.049 177.792 176.870 -0.212 0.000 1.123 125 L CA 0.389 55.097 54.840 -0.220 0.000 0.900 125 L CB 0.406 42.353 42.059 -0.186 0.000 1.146 125 L HN 0.681 nan 8.230 nan 0.000 0.484 126 T N -0.291 114.095 114.554 -0.281 0.000 2.824 126 T HA 0.277 4.626 4.350 -0.001 0.000 0.280 126 T C -0.195 174.433 174.700 -0.120 0.000 0.995 126 T CA -0.608 61.376 62.100 -0.193 0.000 1.009 126 T CB 1.300 70.034 68.868 -0.224 0.000 0.955 126 T HN 0.257 nan 8.240 nan 0.000 0.452 127 D N 2.904 123.261 120.400 -0.070 0.000 2.788 127 D HA 0.157 4.796 4.640 -0.001 0.000 0.289 127 D C -0.200 176.086 176.300 -0.024 0.000 1.340 127 D CA -0.529 53.452 54.000 -0.031 0.000 0.831 127 D CB -0.333 40.455 40.800 -0.020 0.000 1.103 127 D HN 0.385 nan 8.370 nan 0.000 0.476 128 N N 1.110 119.786 118.700 -0.040 0.000 2.626 128 N HA 0.308 5.047 4.740 -0.001 0.000 0.249 128 N C -2.105 173.366 175.510 -0.065 0.000 1.021 128 N CA -2.042 50.982 53.050 -0.042 0.000 0.886 128 N CB 2.078 40.542 38.487 -0.037 0.000 1.149 128 N HN -0.270 nan 8.380 nan 0.000 0.517 129 P HA -0.151 nan 4.420 nan 0.000 0.217 129 P C 0.595 177.811 177.300 -0.140 0.000 1.148 129 P CA 0.997 63.957 63.100 -0.233 0.000 0.834 129 P CB 0.324 31.698 31.700 -0.544 0.000 0.783 130 D N -1.167 119.181 120.400 -0.087 0.000 2.311 130 D HA -0.136 4.504 4.640 -0.001 0.000 0.212 130 D C 0.898 177.189 176.300 -0.015 0.000 0.972 130 D CA 0.994 54.970 54.000 -0.040 0.000 0.887 130 D CB -0.405 40.378 40.800 -0.028 0.000 0.915 130 D HN 0.125 nan 8.370 nan 0.000 0.497 131 D N -0.539 119.849 120.400 -0.021 0.000 2.369 131 D HA 0.157 4.797 4.640 -0.001 0.000 0.211 131 D C 0.191 176.500 176.300 0.015 0.000 1.077 131 D CA -0.037 53.964 54.000 0.002 0.000 0.842 131 D CB 0.115 40.913 40.800 -0.003 0.000 0.947 131 D HN 0.072 nan 8.370 nan 0.000 0.509 132 A N 1.107 123.921 122.820 -0.010 0.000 2.545 132 A HA 0.051 4.370 4.320 -0.001 0.000 0.253 132 A C 0.405 177.966 177.584 -0.040 0.000 1.074 132 A CA 0.357 52.359 52.037 -0.058 0.000 0.760 132 A CB 0.005 18.930 19.000 -0.123 0.000 1.005 132 A HN -0.090 nan 8.150 nan 0.000 0.506 133 K N 2.542 122.888 120.400 -0.090 0.000 2.263 133 K HA 0.439 4.759 4.320 -0.001 0.000 0.272 133 K C -1.104 175.427 176.600 -0.114 0.000 1.033 133 K CA -0.167 56.103 56.287 -0.029 0.000 0.884 133 K CB 0.484 32.957 32.500 -0.044 0.000 1.107 133 K HN 0.562 nan 8.250 nan 0.000 0.460 134 F N 2.586 122.470 119.950 -0.110 0.000 2.538 134 F HA 0.013 4.539 4.527 -0.001 0.000 0.371 134 F C 1.267 176.957 175.800 -0.184 0.000 1.087 134 F CA 0.109 58.029 58.000 -0.133 0.000 1.250 134 F CB 0.351 39.305 39.000 -0.076 0.000 1.110 134 F HN 0.460 nan 8.300 nan 0.000 0.570 135 N N 2.442 121.032 118.700 -0.182 0.000 2.422 135 N HA 0.077 4.816 4.740 -0.001 0.000 0.264 135 N C 0.882 176.300 175.510 -0.154 0.000 1.063 135 N CA 0.455 53.348 53.050 -0.262 0.000 0.959 135 N CB 1.454 39.588 38.487 -0.588 0.000 1.087 135 N HN 0.829 nan 8.380 nan 0.000 0.483 136 S N 2.001 117.660 115.700 -0.069 0.000 2.571 136 S HA 0.137 4.607 4.470 -0.001 0.000 0.245 136 S C 0.959 175.554 174.600 -0.008 0.000 0.976 136 S CA 0.850 59.042 58.200 -0.014 0.000 0.954 136 S CB -0.716 62.483 63.200 -0.002 0.000 0.756 136 S HN 1.105 nan 8.310 nan 0.000 0.535 137 G N -0.405 108.326 108.800 -0.114 0.000 2.539 137 G HA2 0.217 4.177 3.960 -0.001 0.000 0.686 137 G HA3 0.217 4.177 3.960 -0.001 0.000 0.686 137 G C -1.040 173.789 174.900 -0.119 0.000 1.258 137 G CA -0.704 44.342 45.100 -0.090 0.000 0.846 137 G HN 0.423 nan 8.290 nan 0.000 0.647 138 H N -0.315 118.792 119.070 0.061 0.000 2.670 138 H HA 0.799 5.355 4.556 -0.001 0.000 0.361 138 H C 0.705 175.905 175.328 -0.213 0.000 1.169 138 H CA 0.075 56.104 56.048 -0.033 0.000 1.198 138 H CB 1.772 31.504 29.762 -0.051 0.000 1.700 138 H HN 1.129 nan 8.280 nan 0.000 0.542 139 A N 0.789 123.614 122.820 0.010 0.000 2.328 139 A HA 0.584 4.903 4.320 -0.001 0.000 0.284 139 A C 0.683 178.185 177.584 -0.137 0.000 1.160 139 A CA 0.423 52.389 52.037 -0.118 0.000 0.818 139 A CB -0.173 18.837 19.000 0.017 0.000 1.087 139 A HN 1.036 nan 8.150 nan 0.000 0.504 140 G N 2.099 110.767 108.800 -0.220 0.000 2.662 140 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.686 140 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.686 140 G C -0.781 173.923 174.900 -0.327 0.000 1.271 140 G CA -0.643 44.310 45.100 -0.245 0.000 0.816 140 G HN 0.915 nan 8.290 nan 0.000 0.608 141 N N 0.207 118.578 118.700 -0.548 0.000 2.458 141 N HA 0.659 5.398 4.740 -0.001 0.000 0.271 141 N C -0.094 175.019 175.510 -0.662 0.000 1.210 141 N CA -0.112 52.527 53.050 -0.685 0.000 0.978 141 N CB 1.673 39.710 38.487 -0.750 0.000 1.206 141 N HN 0.849 nan 8.380 nan 0.000 0.536 142 E N 0.051 119.953 120.200 -0.497 0.000 2.321 142 E HA 0.314 4.663 4.350 -0.001 0.000 0.278 142 E C -1.795 174.856 176.600 0.084 0.000 0.902 142 E CA -0.501 55.829 56.400 -0.117 0.000 0.758 142 E CB 1.378 30.993 29.700 -0.142 0.000 1.213 142 E HN 0.359 nan 8.360 nan 0.000 0.426 143 F N 5.085 125.168 119.950 0.221 0.000 2.495 143 F HA 0.634 5.160 4.527 -0.001 0.000 0.327 143 F C -1.986 173.869 175.800 0.091 0.000 1.103 143 F CA -0.552 57.566 58.000 0.198 0.000 0.949 143 F CB 0.805 39.943 39.000 0.230 0.000 1.142 143 F HN 0.366 nan 8.300 nan 0.000 0.457 144 L N 6.432 127.099 121.223 -0.926 0.000 2.388 144 L HA 0.581 4.921 4.340 -0.001 0.000 0.264 144 L C -1.574 174.812 176.870 -0.808 0.000 0.998 144 L CA -0.673 53.739 54.840 -0.713 0.000 0.817 144 L CB 2.081 43.886 42.059 -0.423 0.000 1.338 144 L HN 0.643 nan 8.230 nan 0.000 0.414 145 F N 1.883 121.478 119.950 -0.591 0.000 2.585 145 F HA 0.631 5.158 4.527 -0.001 0.000 0.319 145 F C -0.880 174.807 175.800 -0.188 0.000 1.165 145 F CA -0.903 56.898 58.000 -0.332 0.000 0.949 145 F CB 1.485 40.405 39.000 -0.134 0.000 1.218 145 F HN 0.098 nan 8.300 nan 0.000 0.453 146 V N 8.169 127.687 119.914 -0.660 0.000 2.427 146 V HA 0.097 4.217 4.120 -0.001 0.000 0.268 146 V C 0.939 176.617 176.094 -0.693 0.000 1.046 146 V CA 0.173 62.155 62.300 -0.531 0.000 0.970 146 V CB 0.860 32.457 31.823 -0.377 0.000 1.001 146 V HN 0.901 nan 8.190 nan 0.000 0.476 147 L N 3.407 124.407 121.223 -0.370 0.000 2.253 147 L HA 0.305 4.645 4.340 -0.001 0.000 0.205 147 L C 0.804 177.582 176.870 -0.152 0.000 1.078 147 L CA 0.912 55.614 54.840 -0.230 0.000 0.805 147 L CB 0.192 42.221 42.059 -0.049 0.000 0.963 147 L HN 0.640 nan 8.230 nan 0.000 0.459 148 E N -1.525 118.598 120.200 -0.128 0.000 2.390 148 E HA 0.493 4.843 4.350 -0.001 0.000 0.277 148 E C -0.394 176.157 176.600 -0.081 0.000 0.939 148 E CA -0.179 56.170 56.400 -0.085 0.000 0.769 148 E CB 2.339 32.010 29.700 -0.049 0.000 1.251 148 E HN 0.092 nan 8.360 nan 0.000 0.450 149 G N 1.723 110.485 108.800 -0.064 0.000 2.645 149 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.239 149 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.239 149 G C -0.555 174.310 174.900 -0.059 0.000 1.331 149 G CA 0.118 45.188 45.100 -0.050 0.000 0.890 149 G HN 0.610 nan 8.290 nan 0.000 0.572 150 E N -0.761 119.417 120.200 -0.036 0.000 2.234 150 E HA 0.564 4.914 4.350 -0.001 0.000 0.266 150 E C -0.511 176.088 176.600 -0.002 0.000 0.877 150 E CA -0.999 55.382 56.400 -0.031 0.000 0.758 150 E CB 0.988 30.678 29.700 -0.017 0.000 1.170 150 E HN 0.422 nan 8.360 nan 0.000 0.415 151 I N 3.385 123.948 120.570 -0.012 0.000 2.412 151 I HA 0.188 4.357 4.170 -0.001 0.000 0.296 151 I C -0.343 175.832 176.117 0.096 0.000 0.987 151 I CA -0.487 60.838 61.300 0.041 0.000 1.180 151 I CB 1.389 39.360 38.000 -0.047 0.000 1.340 151 I HN 0.686 nan 8.210 nan 0.000 0.455 152 H N 6.225 125.350 119.070 0.092 0.000 2.661 152 H HA 0.375 4.930 4.556 -0.001 0.000 0.290 152 H C -0.484 174.945 175.328 0.168 0.000 1.082 152 H CA -0.761 55.352 56.048 0.108 0.000 1.234 152 H CB 1.017 30.832 29.762 0.089 0.000 1.387 152 H HN 0.490 nan 8.280 nan 0.000 0.476 153 M N 4.637 124.439 119.600 0.336 0.000 2.318 153 M HA 0.354 4.834 4.480 -0.001 0.000 0.347 153 M C -1.394 175.188 176.300 0.471 0.000 1.175 153 M CA -0.103 55.426 55.300 0.382 0.000 1.075 153 M CB 0.752 33.512 32.600 0.265 0.000 1.614 153 M HN 0.520 nan 8.290 nan 0.000 0.456 154 K N 4.114 124.751 120.400 0.395 0.000 2.422 154 K HA 0.688 5.007 4.320 -0.001 0.000 0.251 154 K C -1.869 175.020 176.600 0.481 0.000 0.933 154 K CA -0.574 55.913 56.287 0.333 0.000 0.798 154 K CB 2.257 34.857 32.500 0.167 0.000 1.238 154 K HN 0.882 nan 8.250 nan 0.000 0.428 155 W N 0.186 121.686 121.300 0.333 0.000 3.025 155 W HA 0.650 5.310 4.660 -0.001 0.000 0.343 155 W C -0.061 176.664 176.519 0.343 0.000 1.246 155 W CA -0.178 57.393 57.345 0.377 0.000 1.178 155 W CB 0.170 29.754 29.460 0.206 0.000 1.463 155 W HN 0.882 nan 8.180 nan 0.000 0.578 156 G N 1.035 110.120 108.800 0.475 0.000 2.496 156 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.243 156 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.243 156 G C -0.805 174.118 174.900 0.038 0.000 1.176 156 G CA 0.204 45.427 45.100 0.205 0.000 0.940 156 G HN 1.071 nan 8.290 nan 0.000 0.573 157 D N 2.314 122.666 120.400 -0.080 0.000 2.346 157 D HA 0.397 5.036 4.640 -0.001 0.000 0.260 157 D C 1.296 177.369 176.300 -0.380 0.000 1.252 157 D CA 0.367 54.260 54.000 -0.178 0.000 0.895 157 D CB 0.185 40.911 40.800 -0.124 0.000 1.097 157 D HN 0.728 nan 8.370 nan 0.000 0.489 161 P HA 0.436 nan 4.420 nan 0.000 0.276 161 P C -0.895 176.236 177.300 -0.283 0.000 1.244 161 P CA -0.166 62.840 63.100 -0.158 0.000 0.801 161 P CB 1.119 32.856 31.700 0.062 0.000 1.006 162 K N 1.573 121.592 120.400 -0.636 0.000 2.118 162 K HA 0.390 4.710 4.320 -0.001 0.000 0.264 162 K C 0.248 176.287 176.600 -0.936 0.000 1.000 162 K CA -0.229 55.477 56.287 -0.968 0.000 0.929 162 K CB 1.066 32.459 32.500 -1.846 0.000 1.021 162 K HN 0.526 nan 8.250 nan 0.000 0.463 163 E N -0.355 119.509 120.200 -0.560 0.000 2.390 163 E HA 0.642 4.991 4.350 -0.001 0.000 0.277 163 E C -1.516 175.130 176.600 0.077 0.000 0.939 163 E CA -0.942 55.393 56.400 -0.109 0.000 0.769 163 E CB 2.404 32.147 29.700 0.072 0.000 1.251 163 E HN 0.632 nan 8.360 nan 0.000 0.450 164 A N 2.148 125.085 122.820 0.194 0.000 2.574 164 A HA 0.590 4.910 4.320 -0.001 0.000 0.297 164 A C -1.677 175.884 177.584 -0.039 0.000 1.062 164 A CA -0.639 51.475 52.037 0.128 0.000 0.686 164 A CB 1.057 20.233 19.000 0.293 0.000 1.285 164 A HN 0.492 nan 8.150 nan 0.000 0.403 165 L N 1.941 123.111 121.223 -0.088 0.000 2.275 165 L HA 0.478 4.817 4.340 -0.001 0.000 0.288 165 L C -0.942 175.898 176.870 -0.049 0.000 1.046 165 L CA -0.378 54.394 54.840 -0.112 0.000 0.805 165 L CB 1.123 43.115 42.059 -0.112 0.000 1.193 165 L HN 0.593 nan 8.230 nan 0.000 0.426 166 L N 6.443 127.637 121.223 -0.049 0.000 2.295 166 L HA 0.473 4.812 4.340 -0.001 0.000 0.281 166 L C -2.142 174.679 176.870 -0.081 0.000 1.018 166 L CA -1.785 53.015 54.840 -0.066 0.000 0.841 166 L CB 1.356 43.358 42.059 -0.094 0.000 1.218 166 L HN 0.356 nan 8.230 nan 0.000 0.424 167 P HA 0.129 nan 4.420 nan 0.000 0.277 167 P C -0.213 177.011 177.300 -0.127 0.000 1.271 167 P CA -0.384 62.668 63.100 -0.079 0.000 0.795 167 P CB 0.609 32.276 31.700 -0.054 0.000 1.101 168 T N 0.264 114.740 114.554 -0.129 0.000 2.933 168 T HA 0.279 4.629 4.350 -0.001 0.000 0.306 168 T C 1.410 175.982 174.700 -0.214 0.000 1.045 168 T CA 1.800 63.786 62.100 -0.191 0.000 1.143 168 T CB -0.686 68.103 68.868 -0.133 0.000 1.003 168 T HN 0.840 nan 8.240 nan 0.000 0.540 169 G N 1.543 110.097 108.800 -0.410 0.000 2.225 169 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.254 169 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.254 169 G C 0.328 175.139 174.900 -0.147 0.000 0.988 169 G CA 0.042 44.958 45.100 -0.307 0.000 0.625 169 G HN 1.191 nan 8.290 nan 0.000 0.527 170 A N 0.086 122.794 122.820 -0.188 0.000 2.386 170 A HA 0.759 5.078 4.320 -0.001 0.000 0.248 170 A C 0.777 178.343 177.584 -0.030 0.000 1.082 170 A CA 1.137 53.132 52.037 -0.069 0.000 0.789 170 A CB 0.519 19.465 19.000 -0.091 0.000 1.025 170 A HN 2.001 nan 8.150 nan 0.000 0.490 171 S N 0.899 116.636 115.700 0.061 0.000 2.599 171 S HA 0.813 5.283 4.470 -0.001 0.000 0.287 171 S C -0.552 174.032 174.600 -0.025 0.000 1.105 171 S CA -0.653 57.585 58.200 0.064 0.000 0.899 171 S CB 1.555 64.941 63.200 0.310 0.000 1.100 171 S HN 1.129 nan 8.310 nan 0.000 0.482 172 M N 2.053 121.572 119.600 -0.134 0.000 2.520 172 M HA 0.707 5.186 4.480 -0.001 0.000 0.283 172 M C -2.432 173.867 176.300 -0.001 0.000 1.237 172 M CA -0.814 54.429 55.300 -0.095 0.000 0.885 172 M CB 2.144 34.618 32.600 -0.211 0.000 1.727 172 M HN 0.873 nan 8.290 nan 0.000 0.468 173 F N 3.609 123.505 119.950 -0.090 0.000 2.529 173 F HA 0.777 5.304 4.527 -0.001 0.000 0.320 173 F C -2.002 173.714 175.800 -0.140 0.000 1.118 173 F CA -0.532 57.459 58.000 -0.014 0.000 0.915 173 F CB 1.663 40.703 39.000 0.067 0.000 1.161 173 F HN 0.250 nan 8.300 nan 0.000 0.445 174 V N 5.790 125.112 119.914 -0.987 0.000 2.483 174 V HA 0.285 4.405 4.120 -0.001 0.000 0.297 174 V C -0.214 175.225 176.094 -1.092 0.000 1.027 174 V CA -0.881 60.918 62.300 -0.834 0.000 0.855 174 V CB 1.421 32.843 31.823 -0.668 0.000 0.995 174 V HN 0.847 nan 8.190 nan 0.000 0.424 175 E N 3.212 122.983 120.200 -0.715 0.000 2.392 175 E HA 0.438 4.788 4.350 -0.001 0.000 0.259 175 E C 0.518 176.970 176.600 -0.247 0.000 1.108 175 E CA 0.128 56.300 56.400 -0.380 0.000 0.916 175 E CB 0.885 30.614 29.700 0.048 0.000 0.989 175 E HN 0.872 nan 8.360 nan 0.000 0.432 176 E N 2.475 122.548 120.200 -0.212 0.000 2.604 176 E HA -0.162 4.188 4.350 -0.001 0.000 0.267 176 E C 0.244 176.705 176.600 -0.232 0.000 0.970 176 E CA 0.896 57.105 56.400 -0.319 0.000 0.956 176 E CB -0.438 29.021 29.700 -0.403 0.000 0.939 176 E HN 0.804 nan 8.360 nan 0.000 0.465 177 H N -1.855 117.223 119.070 0.013 0.000 3.631 177 H HA -0.167 4.389 4.556 -0.001 0.000 0.202 177 H C 0.252 175.600 175.328 0.032 0.000 1.029 177 H CA 0.955 57.015 56.048 0.019 0.000 1.208 177 H CB -2.367 27.410 29.762 0.025 0.000 1.124 177 H HN 0.481 nan 8.280 nan 0.000 0.329 178 V N 4.557 124.534 119.914 0.105 0.000 2.439 178 V HA 0.152 4.271 4.120 -0.001 0.000 0.271 178 V C -1.440 174.798 176.094 0.240 0.000 1.040 178 V CA -0.872 61.522 62.300 0.156 0.000 1.002 178 V CB 1.305 33.194 31.823 0.109 0.000 1.000 178 V HN 0.013 nan 8.190 nan 0.000 0.477 179 P HA 0.246 nan 4.420 nan 0.000 0.271 179 P C -0.864 176.721 177.300 0.474 0.000 1.218 179 P CA 0.281 63.545 63.100 0.274 0.000 0.780 179 P CB 0.666 32.511 31.700 0.242 0.000 0.901 180 H N -0.279 118.898 119.070 0.177 0.000 3.017 180 H HA 0.832 5.388 4.556 -0.001 0.000 0.346 180 H C -1.833 173.311 175.328 -0.308 0.000 1.286 180 H CA -1.254 54.820 56.048 0.043 0.000 1.120 180 H CB 1.349 31.174 29.762 0.105 0.000 1.860 180 H HN 0.626 nan 8.280 nan 0.000 0.542 181 A N 0.960 123.535 122.820 -0.407 0.000 2.608 181 A HA 0.677 4.996 4.320 -0.001 0.000 0.292 181 A C -1.938 175.574 177.584 -0.121 0.000 1.066 181 A CA -0.531 51.180 52.037 -0.544 0.000 0.676 181 A CB 1.757 20.144 19.000 -1.022 0.000 1.277 181 A HN 0.829 nan 8.150 nan 0.000 0.413 182 F N -1.354 118.552 119.950 -0.074 0.000 2.713 182 F HA 0.889 5.415 4.527 -0.001 0.000 0.311 182 F C -0.214 175.684 175.800 0.164 0.000 1.141 182 F CA -0.103 57.932 58.000 0.060 0.000 0.939 182 F CB 1.340 40.400 39.000 0.100 0.000 1.325 182 F HN 1.102 nan 8.300 nan 0.000 0.453 183 T N -1.042 113.719 114.554 0.345 0.000 2.754 183 T HA 0.869 5.218 4.350 -0.001 0.000 0.296 183 T C -0.630 174.197 174.700 0.212 0.000 1.205 183 T CA -0.520 61.700 62.100 0.199 0.000 1.009 183 T CB 1.106 70.004 68.868 0.051 0.000 1.368 183 T HN 1.477 nan 8.240 nan 0.000 0.509 184 A N 0.505 123.384 122.820 0.098 0.000 2.313 184 A HA 0.794 5.114 4.320 -0.001 0.000 0.261 184 A C 0.905 178.551 177.584 0.104 0.000 1.090 184 A CA -0.264 51.822 52.037 0.082 0.000 0.807 184 A CB -0.576 18.435 19.000 0.018 0.000 1.055 184 A HN 1.653 nan 8.150 nan 0.000 0.492 185 A N 0.740 123.621 122.820 0.102 0.000 2.483 185 A HA 0.426 4.746 4.320 -0.001 0.000 0.238 185 A C 0.627 178.264 177.584 0.089 0.000 1.070 185 A CA -0.050 52.065 52.037 0.131 0.000 0.770 185 A CB -0.217 18.830 19.000 0.078 0.000 1.008 185 A HN 0.891 nan 8.150 nan 0.000 0.497 186 K N 1.471 121.936 120.400 0.108 0.000 2.511 186 K HA 0.179 4.498 4.320 -0.001 0.000 0.277 186 K C 1.296 177.915 176.600 0.032 0.000 1.025 186 K CA 1.672 57.992 56.287 0.056 0.000 1.112 186 K CB -0.654 31.884 32.500 0.063 0.000 0.859 186 K HN 1.886 nan 8.250 nan 0.000 0.485 187 G N 3.075 111.883 108.800 0.013 0.000 2.212 187 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.267 187 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.267 187 G C 0.629 175.531 174.900 0.003 0.000 1.002 187 G CA 1.187 46.290 45.100 0.005 0.000 0.729 187 G HN 0.909 nan 8.290 nan 0.000 0.517 188 T N -2.857 111.700 114.554 0.005 0.000 3.107 188 T HA 0.481 4.830 4.350 -0.001 0.000 0.249 188 T C 2.327 177.022 174.700 -0.009 0.000 1.096 188 T CA 1.320 63.421 62.100 0.001 0.000 1.012 188 T CB 0.493 69.365 68.868 0.007 0.000 0.977 188 T HN 2.158 nan 8.240 nan 0.000 0.527 189 G N 1.841 110.632 108.800 -0.015 0.000 5.347 189 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.299 189 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.299 189 G C 0.242 175.120 174.900 -0.037 0.000 1.492 189 G CA 0.493 45.578 45.100 -0.026 0.000 0.991 189 G HN 1.749 nan 8.290 nan 0.000 0.749 190 S N -0.418 115.262 115.700 -0.034 0.000 2.570 190 S HA 0.992 5.461 4.470 -0.001 0.000 0.270 190 S C -0.492 174.090 174.600 -0.030 0.000 1.149 190 S CA 0.507 58.681 58.200 -0.043 0.000 0.837 190 S CB 1.802 64.971 63.200 -0.052 0.000 1.124 190 S HN 2.490 nan 8.310 nan 0.000 0.465 191 A N 0.941 123.745 122.820 -0.026 0.000 2.564 191 A HA 0.931 5.250 4.320 -0.001 0.000 0.288 191 A C -1.254 176.319 177.584 -0.019 0.000 1.164 191 A CA -0.883 51.141 52.037 -0.022 0.000 0.712 191 A CB 1.813 20.807 19.000 -0.009 0.000 1.303 191 A HN 1.007 nan 8.150 nan 0.000 0.418 192 K N 0.072 120.451 120.400 -0.035 0.000 2.501 192 K HA 0.649 4.968 4.320 -0.001 0.000 0.252 192 K C -1.956 174.608 176.600 -0.060 0.000 0.934 192 K CA -0.587 55.685 56.287 -0.026 0.000 0.797 192 K CB 1.574 34.061 32.500 -0.021 0.000 1.270 192 K HN 0.928 nan 8.250 nan 0.000 0.431 193 L N 1.576 122.775 121.223 -0.041 0.000 2.409 193 L HA 0.663 5.002 4.340 -0.001 0.000 0.255 193 L C -1.172 175.696 176.870 -0.002 0.000 1.027 193 L CA -0.909 53.880 54.840 -0.085 0.000 0.834 193 L CB 1.210 43.146 42.059 -0.205 0.000 1.426 193 L HN 0.663 nan 8.230 nan 0.000 0.411 194 I N 1.275 121.862 120.570 0.028 0.000 2.404 194 I HA 0.860 5.030 4.170 -0.001 0.000 0.293 194 I C -0.698 175.446 176.117 0.045 0.000 0.992 194 I CA -0.595 60.762 61.300 0.095 0.000 1.149 194 I CB 1.508 39.621 38.000 0.187 0.000 1.315 194 I HN 1.015 nan 8.210 nan 0.000 0.446 195 A N 7.329 130.198 122.820 0.081 0.000 2.330 195 A HA 0.696 5.016 4.320 -0.001 0.000 0.313 195 A C -1.296 176.374 177.584 0.143 0.000 1.124 195 A CA -0.465 51.614 52.037 0.069 0.000 0.774 195 A CB 1.444 20.508 19.000 0.106 0.000 1.198 195 A HN 0.476 nan 8.150 nan 0.000 0.465 196 V N 4.474 124.516 119.914 0.212 0.000 2.326 196 V HA 0.272 4.392 4.120 -0.001 0.000 0.281 196 V C -0.180 176.109 176.094 0.326 0.000 1.015 196 V CA -0.844 61.618 62.300 0.270 0.000 0.823 196 V CB 1.111 33.137 31.823 0.337 0.000 1.009 196 V HN 0.896 nan 8.190 nan 0.000 0.436 197 N N 4.767 123.584 118.700 0.195 0.000 2.479 197 N HA 0.689 5.428 4.740 -0.001 0.000 0.285 197 N C -0.836 174.810 175.510 0.227 0.000 1.075 197 N CA -0.054 53.057 53.050 0.102 0.000 0.967 197 N CB 2.256 40.679 38.487 -0.106 0.000 1.137 197 N HN 0.629 nan 8.380 nan 0.000 0.472 198 F N 0.000 119.947 119.950 -0.005 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 198 F CA 0.000 58.004 58.000 0.007 0.000 1.383 198 F CB 0.000 39.016 39.000 0.027 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574