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 1etu_1_A DATA FIRST_RESID 5 DATA SEQUENCE FERTKPHVNV GTIGHVDHGK TTLTAAITTV LAKTYGXXXX XXXXXXXXXX DATA SEQUENCE XXXXXITINT SHVEYDTPTR HYAHVDCPGH ADYVKNMITG AAQMDGAILV DATA SEQUENCE VAATDGPMPQ TREHILLGRQ VGVPYIIVFL NKCDMVDDEE LLELVEMEVR DATA SEQUENCE ELLSQYDFPG DDTPIVRGSA LKALEGDAEW EAKILELAGF LDSYIP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.824 175.800 0.039 0.000 0.967 5 F CA 0.000 58.024 58.000 0.040 0.000 1.383 5 F CB 0.000 39.013 39.000 0.022 0.000 1.145 6 E N 1.248 121.568 120.200 0.200 0.000 2.070 6 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 6 E C 1.941 178.585 176.600 0.073 0.000 1.004 6 E CA 1.804 58.271 56.400 0.111 0.000 0.805 6 E CB -0.137 29.609 29.700 0.076 0.000 0.744 6 E HN 0.315 nan 8.360 nan 0.000 0.451 7 R N -0.007 120.522 120.500 0.048 0.000 2.070 7 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 7 R C 2.710 179.056 176.300 0.076 0.000 1.137 7 R CA 1.911 58.031 56.100 0.033 0.000 0.945 7 R CB -0.562 29.729 30.300 -0.015 0.000 0.845 7 R HN 0.150 nan 8.270 nan 0.000 0.430 8 T N 0.513 115.281 114.554 0.356 0.000 2.746 8 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 8 T C 0.018 174.652 174.700 -0.111 0.000 1.039 8 T CA 1.599 64.466 62.100 1.277 0.000 1.142 8 T CB -0.239 70.402 68.868 2.955 0.000 0.866 8 T HN 0.492 nan 8.240 nan 0.000 0.444 9 K N -0.299 120.176 120.400 0.124 0.000 5.226 9 K HA -0.117 4.203 4.320 -0.000 0.000 0.572 9 K C -3.197 173.381 176.600 -0.036 0.000 2.579 9 K CA 0.128 56.433 56.287 0.031 0.000 2.030 9 K CB -2.092 30.381 32.500 -0.044 0.000 2.527 9 K HN 0.180 nan 8.250 nan 0.000 0.150 10 P HA -0.083 nan 4.420 nan 0.000 0.255 10 P C -0.686 176.523 177.300 -0.151 0.000 1.161 10 P CA 0.759 63.909 63.100 0.084 0.000 0.768 10 P CB -0.025 31.696 31.700 0.034 0.000 0.746 11 H N 2.192 121.269 119.070 0.011 0.000 2.640 11 H HA 0.301 4.857 4.556 -0.000 0.000 0.297 11 H C -0.145 175.159 175.328 -0.040 0.000 1.073 11 H CA -0.674 55.364 56.048 -0.016 0.000 1.305 11 H CB 0.963 30.747 29.762 0.037 0.000 1.404 11 H HN 0.130 nan 8.280 nan 0.000 0.459 12 V N 4.661 124.513 119.914 -0.103 0.000 2.407 12 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 12 V C -0.203 175.909 176.094 0.030 0.000 1.018 12 V CA -0.910 61.326 62.300 -0.106 0.000 0.842 12 V CB 1.409 33.034 31.823 -0.331 0.000 0.996 12 V HN 0.755 nan 8.190 nan 0.000 0.426 13 N N 3.198 121.973 118.700 0.125 0.000 2.446 13 N HA 0.617 5.357 4.740 -0.000 0.000 0.265 13 N C -1.033 174.586 175.510 0.181 0.000 0.975 13 N CA -0.396 52.745 53.050 0.151 0.000 0.928 13 N CB 2.262 40.826 38.487 0.129 0.000 1.160 13 N HN 0.448 nan 8.380 nan 0.000 0.495 14 V N 1.257 121.301 119.914 0.218 0.000 2.409 14 V HA 0.704 4.824 4.120 -0.000 0.000 0.291 14 V C 0.432 176.623 176.094 0.163 0.000 1.020 14 V CA -0.808 61.642 62.300 0.250 0.000 0.848 14 V CB 1.551 33.566 31.823 0.321 0.000 0.990 14 V HN 0.748 nan 8.190 nan 0.000 0.430 15 G N 2.452 111.325 108.800 0.121 0.000 2.422 15 G HA2 0.580 4.540 3.960 -0.000 0.000 0.317 15 G HA3 0.580 4.540 3.960 -0.000 0.000 0.317 15 G C -0.364 174.600 174.900 0.106 0.000 1.210 15 G CA -0.354 44.776 45.100 0.051 0.000 0.930 15 G HN 0.571 nan 8.290 nan 0.000 0.468 16 T N 3.150 117.766 114.554 0.104 0.000 2.788 16 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 16 T C 0.034 174.850 174.700 0.194 0.000 1.009 16 T CA -0.117 62.099 62.100 0.192 0.000 0.949 16 T CB 0.908 69.972 68.868 0.326 0.000 0.946 16 T HN 0.348 nan 8.240 nan 0.000 0.453 17 I N 3.077 123.650 120.570 0.004 0.000 2.382 17 I HA 0.595 4.765 4.170 -0.000 0.000 0.285 17 I C 0.770 176.742 176.117 -0.241 0.000 1.007 17 I CA -0.496 60.641 61.300 -0.272 0.000 1.142 17 I CB 1.478 39.411 38.000 -0.111 0.000 1.289 17 I HN 0.746 nan 8.210 nan 0.000 0.453 18 G N 2.696 111.272 108.800 -0.373 0.000 3.211 18 G HA2 0.287 4.247 3.960 -0.000 0.000 0.262 18 G HA3 0.287 4.247 3.960 -0.000 0.000 0.262 18 G C -0.192 174.540 174.900 -0.281 0.000 1.352 18 G CA -0.053 44.986 45.100 -0.102 0.000 1.004 18 G HN 0.647 nan 8.290 nan 0.000 0.559 19 H N -2.364 116.631 119.070 -0.125 0.000 2.521 19 H HA 0.506 5.062 4.556 -0.000 0.000 0.267 19 H C -0.051 175.080 175.328 -0.329 0.000 0.963 19 H CA 0.783 56.663 56.048 -0.281 0.000 1.175 19 H CB 1.196 30.971 29.762 0.020 0.000 1.450 19 H HN 0.890 nan 8.280 nan 0.000 0.472 20 V N 1.198 120.751 119.914 -0.602 0.000 5.625 20 V HA 0.077 4.197 4.120 -0.000 0.000 0.240 20 V C -0.968 174.904 176.094 -0.369 0.000 0.984 20 V CA 0.817 62.844 62.300 -0.455 0.000 1.500 20 V CB -0.587 30.900 31.823 -0.559 0.000 0.145 20 V HN 0.852 nan 8.190 nan 0.000 0.433 21 D N 1.267 121.463 120.400 -0.340 0.000 4.063 21 D HA -0.148 4.492 4.640 -0.000 0.000 0.134 21 D C 0.786 177.020 176.300 -0.110 0.000 0.466 21 D CA 1.117 54.998 54.000 -0.198 0.000 0.658 21 D CB -0.955 39.760 40.800 -0.141 0.000 1.601 21 D HN 0.784 nan 8.370 nan 0.000 0.323 22 H N 0.139 119.220 119.070 0.019 0.000 2.394 22 H HA 0.091 4.647 4.556 -0.000 0.000 0.297 22 H C 1.869 177.215 175.328 0.029 0.000 1.113 22 H CA 1.601 57.656 56.048 0.012 0.000 1.277 22 H CB 0.031 29.799 29.762 0.009 0.000 1.370 22 H HN 0.377 nan 8.280 nan 0.000 0.506 23 G N -0.118 108.762 108.800 0.133 0.000 2.164 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.154 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.154 23 G C 1.147 176.103 174.900 0.094 0.000 1.014 23 G CA 0.260 45.416 45.100 0.094 0.000 0.683 23 G HN 0.510 nan 8.290 nan 0.000 0.500 24 K N -0.195 120.274 120.400 0.115 0.000 2.059 24 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 24 K C 2.055 178.702 176.600 0.079 0.000 1.050 24 K CA 2.157 58.508 56.287 0.106 0.000 0.927 24 K CB -0.901 31.692 32.500 0.154 0.000 0.714 24 K HN 0.203 nan 8.250 nan 0.000 0.447 25 T N 1.097 115.697 114.554 0.076 0.000 2.684 25 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 25 T C 1.958 176.666 174.700 0.014 0.000 1.036 25 T CA 2.121 64.254 62.100 0.054 0.000 1.148 25 T CB -0.610 68.284 68.868 0.042 0.000 0.863 25 T HN 0.449 nan 8.240 nan 0.000 0.436 26 T N 2.392 116.953 114.554 0.012 0.000 2.708 26 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 26 T C 1.953 176.623 174.700 -0.049 0.000 1.037 26 T CA 0.939 63.033 62.100 -0.009 0.000 1.146 26 T CB -0.530 68.343 68.868 0.008 0.000 0.865 26 T HN 0.104 nan 8.240 nan 0.000 0.435 27 L N 1.092 122.285 121.223 -0.050 0.000 2.012 27 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 27 L C 2.893 179.600 176.870 -0.272 0.000 1.073 27 L CA 1.690 56.419 54.840 -0.184 0.000 0.748 27 L CB -1.485 40.447 42.059 -0.212 0.000 0.891 27 L HN 0.257 nan 8.230 nan 0.000 0.431 28 T N -0.494 113.941 114.554 -0.199 0.000 2.684 28 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 28 T C 2.004 176.547 174.700 -0.262 0.000 1.036 28 T CA 1.480 63.404 62.100 -0.294 0.000 1.148 28 T CB -0.500 68.344 68.868 -0.041 0.000 0.863 28 T HN 0.446 nan 8.240 nan 0.000 0.436 29 A N 1.564 124.300 122.820 -0.140 0.000 1.883 29 A HA 0.085 4.404 4.320 -0.000 0.000 0.217 29 A C 2.685 180.187 177.584 -0.137 0.000 1.186 29 A CA 2.053 54.026 52.037 -0.107 0.000 0.624 29 A CB -1.266 17.701 19.000 -0.055 0.000 0.822 29 A HN 0.522 nan 8.150 nan 0.000 0.444 30 A N 0.218 122.952 122.820 -0.142 0.000 1.883 30 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 30 A C 2.121 179.601 177.584 -0.173 0.000 1.186 30 A CA 1.669 53.632 52.037 -0.123 0.000 0.624 30 A CB -0.740 18.198 19.000 -0.104 0.000 0.822 30 A HN 0.548 nan 8.150 nan 0.000 0.444 31 I N -0.288 120.102 120.570 -0.300 0.000 2.163 31 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 31 I C 2.584 178.495 176.117 -0.342 0.000 1.085 31 I CA 1.950 63.011 61.300 -0.398 0.000 1.347 31 I CB -1.378 36.192 38.000 -0.717 0.000 1.044 31 I HN 0.293 nan 8.210 nan 0.000 0.408 32 T N 0.220 114.566 114.554 -0.346 0.000 2.684 32 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 32 T C 1.931 176.594 174.700 -0.060 0.000 1.036 32 T CA 2.159 64.150 62.100 -0.182 0.000 1.148 32 T CB -0.618 68.181 68.868 -0.115 0.000 0.863 32 T HN 0.372 nan 8.240 nan 0.000 0.436 33 T N 2.043 116.560 114.554 -0.062 0.000 2.684 33 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 33 T C 2.224 176.925 174.700 0.001 0.000 1.036 33 T CA 1.161 63.250 62.100 -0.018 0.000 1.148 33 T CB -0.679 68.176 68.868 -0.022 0.000 0.863 33 T HN 0.155 nan 8.240 nan 0.000 0.436 34 V N 1.356 121.263 119.914 -0.013 0.000 2.287 34 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 34 V C 2.464 178.600 176.094 0.069 0.000 1.053 34 V CA 1.512 63.821 62.300 0.016 0.000 1.027 34 V CB -0.762 31.063 31.823 0.004 0.000 0.646 34 V HN 0.322 nan 8.190 nan 0.000 0.447 35 L N 0.499 121.773 121.223 0.085 0.000 2.012 35 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 35 L C 2.659 179.660 176.870 0.220 0.000 1.073 35 L CA 2.354 57.324 54.840 0.215 0.000 0.748 35 L CB -1.247 40.898 42.059 0.143 0.000 0.891 35 L HN 0.290 nan 8.230 nan 0.000 0.431 36 A N -0.377 122.516 122.820 0.121 0.000 1.883 36 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 36 A C 2.338 179.971 177.584 0.083 0.000 1.186 36 A CA 2.057 54.157 52.037 0.105 0.000 0.624 36 A CB -0.475 18.565 19.000 0.066 0.000 0.822 36 A HN 0.424 nan 8.150 nan 0.000 0.444 37 K N -0.900 119.528 120.400 0.046 0.000 1.985 37 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 37 K C 2.184 178.761 176.600 -0.039 0.000 1.047 37 K CA 1.870 58.161 56.287 0.007 0.000 0.932 37 K CB -0.667 31.825 32.500 -0.014 0.000 0.716 37 K HN 0.491 nan 8.250 nan 0.000 0.439 38 T N 0.763 115.261 114.554 -0.094 0.000 2.643 38 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 38 T C 1.948 176.392 174.700 -0.427 0.000 1.045 38 T CA 1.616 63.524 62.100 -0.320 0.000 1.155 38 T CB -0.523 68.051 68.868 -0.491 0.000 0.863 38 T HN 0.208 nan 8.240 nan 0.000 0.420 39 Y N 1.733 122.057 120.300 0.040 0.000 2.153 39 Y HA 0.230 4.780 4.550 0.000 0.000 0.289 39 Y C 2.187 178.113 175.900 0.044 0.000 1.127 39 Y CA 0.226 58.354 58.100 0.046 0.000 1.131 39 Y CB -1.065 37.432 38.460 0.062 0.000 0.995 39 Y HN 0.246 nan 8.280 nan 0.000 0.505 61 T N 3.348 117.891 114.554 -0.018 0.000 2.861 61 T HA 0.790 5.140 4.350 -0.000 0.000 0.287 61 T C -1.087 173.597 174.700 -0.026 0.000 1.003 61 T CA -0.627 61.461 62.100 -0.020 0.000 0.977 61 T CB 1.607 70.463 68.868 -0.020 0.000 0.996 61 T HN 0.288 nan 8.240 nan 0.000 0.448 62 I N 2.656 123.210 120.570 -0.026 0.000 2.619 62 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 62 I C -1.116 174.980 176.117 -0.036 0.000 1.100 62 I CA -0.895 60.385 61.300 -0.034 0.000 1.043 62 I CB 2.081 40.066 38.000 -0.026 0.000 1.239 62 I HN 0.801 nan 8.210 nan 0.000 0.420 63 N N 3.186 121.854 118.700 -0.053 0.000 2.371 63 N HA 0.741 5.481 4.740 -0.000 0.000 0.291 63 N C -1.215 174.247 175.510 -0.080 0.000 1.053 63 N CA -0.571 52.447 53.050 -0.053 0.000 0.870 63 N CB 2.401 40.856 38.487 -0.054 0.000 1.503 63 N HN 0.452 nan 8.380 nan 0.000 0.485 64 T N -0.240 114.282 114.554 -0.053 0.000 2.933 64 T HA 0.622 4.972 4.350 -0.000 0.000 0.305 64 T C -0.958 173.738 174.700 -0.007 0.000 1.092 64 T CA -0.631 61.443 62.100 -0.042 0.000 1.008 64 T CB 1.731 70.593 68.868 -0.010 0.000 1.102 64 T HN 0.244 nan 8.240 nan 0.000 0.469 65 S N 1.246 116.940 115.700 -0.010 0.000 2.557 65 S HA 0.607 5.077 4.470 -0.000 0.000 0.291 65 S C -1.681 172.951 174.600 0.053 0.000 1.116 65 S CA -0.634 57.587 58.200 0.035 0.000 0.992 65 S CB 0.869 64.078 63.200 0.014 0.000 1.028 65 S HN 0.708 nan 8.310 nan 0.000 0.484 66 H N 2.007 121.103 119.070 0.042 0.000 2.771 66 H HA 0.653 5.209 4.556 -0.000 0.000 0.361 66 H C -1.326 174.068 175.328 0.110 0.000 1.108 66 H CA -0.372 55.720 56.048 0.074 0.000 1.201 66 H CB 1.680 31.474 29.762 0.052 0.000 1.681 66 H HN 0.533 nan 8.280 nan 0.000 0.534 67 V N 1.586 121.664 119.914 0.273 0.000 2.841 67 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 67 V C -0.547 175.768 176.094 0.367 0.000 1.090 67 V CA -0.846 61.633 62.300 0.299 0.000 0.930 67 V CB 2.511 34.476 31.823 0.237 0.000 1.014 67 V HN 0.737 nan 8.190 nan 0.000 0.425 68 E N 2.917 123.308 120.200 0.318 0.000 2.256 68 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 68 E C -1.972 174.751 176.600 0.205 0.000 0.877 68 E CA -0.634 55.890 56.400 0.206 0.000 0.757 68 E CB 2.785 32.594 29.700 0.182 0.000 1.183 68 E HN 0.934 nan 8.360 nan 0.000 0.418 69 Y N -0.282 119.983 120.300 -0.059 0.000 2.562 69 Y HA 0.686 5.236 4.550 -0.000 0.000 0.345 69 Y C -1.403 174.451 175.900 -0.076 0.000 1.045 69 Y CA -1.010 57.070 58.100 -0.034 0.000 1.028 69 Y CB 1.951 40.397 38.460 -0.024 0.000 1.297 69 Y HN 0.189 nan 8.280 nan 0.000 0.463 70 D N 1.933 122.415 120.400 0.136 0.000 2.863 70 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 70 D C -0.695 175.627 176.300 0.037 0.000 1.211 70 D CA -0.210 53.828 54.000 0.064 0.000 0.888 70 D CB 2.494 43.374 40.800 0.133 0.000 1.483 70 D HN 0.839 nan 8.370 nan 0.000 0.533 71 T N -1.130 113.405 114.554 -0.031 0.000 2.849 71 T HA 0.469 4.819 4.350 -0.000 0.000 0.276 71 T C -1.906 172.561 174.700 -0.389 0.000 0.971 71 T CA -1.468 60.430 62.100 -0.338 0.000 0.949 71 T CB 1.364 70.168 68.868 -0.107 0.000 1.093 71 T HN 0.010 nan 8.240 nan 0.000 0.545 72 P HA 0.151 nan 4.420 nan 0.000 0.239 72 P C 0.733 177.992 177.300 -0.068 0.000 1.184 72 P CA 0.414 63.441 63.100 -0.122 0.000 0.760 72 P CB -0.071 31.640 31.700 0.019 0.000 0.884 73 T N -2.074 112.428 114.554 -0.086 0.000 3.098 73 T HA 0.205 4.555 4.350 -0.000 0.000 0.246 73 T C 0.873 175.519 174.700 -0.090 0.000 0.983 73 T CA 0.194 62.258 62.100 -0.059 0.000 1.094 73 T CB 0.544 69.388 68.868 -0.039 0.000 1.035 73 T HN 0.012 nan 8.240 nan 0.000 0.456 74 R N 0.363 120.787 120.500 -0.125 0.000 2.902 74 R HA 0.690 5.030 4.340 -0.000 0.000 0.258 74 R C -1.236 174.886 176.300 -0.296 0.000 1.071 74 R CA -0.736 55.205 56.100 -0.266 0.000 1.024 74 R CB 1.500 31.572 30.300 -0.379 0.000 1.184 74 R HN 0.293 nan 8.270 nan 0.000 0.492 75 H N 0.176 118.871 119.070 -0.626 0.000 2.771 75 H HA 0.426 4.982 4.556 -0.000 0.000 0.361 75 H C -1.774 173.114 175.328 -0.735 0.000 1.108 75 H CA -0.456 55.265 56.048 -0.545 0.000 1.201 75 H CB 1.026 30.461 29.762 -0.546 0.000 1.681 75 H HN 0.456 nan 8.280 nan 0.000 0.534 76 Y N 2.242 122.070 120.300 -0.787 0.000 2.477 76 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 76 Y C -0.619 174.898 175.900 -0.639 0.000 0.981 76 Y CA -0.653 57.004 58.100 -0.738 0.000 1.033 76 Y CB 2.442 40.078 38.460 -1.372 0.000 1.245 76 Y HN 0.827 nan 8.280 nan 0.000 0.455 77 A N 2.023 124.789 122.820 -0.090 0.000 2.374 77 A HA 0.701 5.021 4.320 -0.000 0.000 0.305 77 A C -2.062 175.566 177.584 0.074 0.000 1.053 77 A CA -0.579 51.514 52.037 0.093 0.000 0.726 77 A CB 0.979 20.125 19.000 0.243 0.000 1.229 77 A HN 0.869 nan 8.150 nan 0.000 0.431 78 H N 0.370 119.339 119.070 -0.168 0.000 2.771 78 H HA 0.672 5.228 4.556 0.000 0.000 0.361 78 H C -1.646 173.451 175.328 -0.386 0.000 1.108 78 H CA -0.509 55.477 56.048 -0.104 0.000 1.201 78 H CB 1.908 31.799 29.762 0.216 0.000 1.681 78 H HN 0.913 nan 8.280 nan 0.000 0.534 79 V N 4.307 123.706 119.914 -0.857 0.000 2.638 79 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 79 V C -1.655 174.102 176.094 -0.562 0.000 1.052 79 V CA -0.421 61.541 62.300 -0.563 0.000 0.885 79 V CB 1.826 33.477 31.823 -0.286 0.000 0.999 79 V HN 0.984 nan 8.190 nan 0.000 0.424 80 D N 4.921 125.164 120.400 -0.262 0.000 2.896 80 D HA 0.621 5.261 4.640 -0.000 0.000 0.241 80 D C -1.271 174.952 176.300 -0.128 0.000 1.188 80 D CA -0.058 53.910 54.000 -0.055 0.000 0.879 80 D CB 1.897 42.757 40.800 0.100 0.000 1.553 80 D HN 0.795 nan 8.370 nan 0.000 0.515 81 C N 5.362 124.479 119.300 -0.305 0.000 2.369 81 C HA 0.451 4.911 4.460 -0.000 0.000 0.322 81 C C -1.180 173.610 174.990 -0.333 0.000 1.258 81 C CA -1.220 57.509 59.018 -0.481 0.000 1.487 81 C CB 1.796 29.037 27.740 -0.832 0.000 2.165 81 C HN 0.570 nan 8.230 nan 0.000 0.483 82 P HA 0.046 nan 4.420 nan 0.000 0.223 82 P C 0.594 177.872 177.300 -0.037 0.000 1.144 82 P CA 1.334 64.394 63.100 -0.067 0.000 0.783 82 P CB 0.240 31.909 31.700 -0.051 0.000 0.771 83 G N -2.645 106.109 108.800 -0.076 0.000 2.692 83 G HA2 0.250 4.210 3.960 -0.000 0.000 0.291 83 G HA3 0.250 4.210 3.960 -0.000 0.000 0.291 83 G C -0.258 174.739 174.900 0.162 0.000 1.423 83 G CA -0.313 44.816 45.100 0.049 0.000 0.843 83 G HN -0.147 nan 8.290 nan 0.000 0.486 84 H N 1.129 120.327 119.070 0.214 0.000 2.319 84 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 84 H C 2.673 178.107 175.328 0.176 0.000 1.092 84 H CA 3.025 59.280 56.048 0.345 0.000 1.302 84 H CB -0.103 29.791 29.762 0.221 0.000 1.373 84 H HN 0.540 nan 8.280 nan 0.000 0.497 85 A N 0.666 123.517 122.820 0.052 0.000 1.883 85 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 85 A C 2.186 179.721 177.584 -0.082 0.000 1.186 85 A CA 2.001 53.998 52.037 -0.066 0.000 0.624 85 A CB -0.562 18.425 19.000 -0.021 0.000 0.822 85 A HN 0.564 nan 8.150 nan 0.000 0.444 86 D N -1.176 119.180 120.400 -0.074 0.000 2.104 86 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 86 D C 1.771 177.974 176.300 -0.161 0.000 0.994 86 D CA 1.589 55.500 54.000 -0.149 0.000 0.830 86 D CB -0.573 40.093 40.800 -0.224 0.000 0.959 86 D HN 0.586 nan 8.370 nan 0.000 0.452 87 Y N 1.233 121.520 120.300 -0.023 0.000 2.128 87 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 87 Y C 2.665 178.456 175.900 -0.181 0.000 1.154 87 Y CA 0.581 58.642 58.100 -0.064 0.000 1.149 87 Y CB -0.853 37.611 38.460 0.005 0.000 0.976 87 Y HN -0.174 nan 8.280 nan 0.000 0.505 88 V N 1.148 120.993 119.914 -0.115 0.000 2.261 88 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 88 V C 2.243 178.271 176.094 -0.110 0.000 1.047 88 V CA 2.508 64.691 62.300 -0.194 0.000 1.015 88 V CB -0.865 30.768 31.823 -0.317 0.000 0.642 88 V HN 0.499 nan 8.190 nan 0.000 0.446 89 K N 0.967 121.308 120.400 -0.097 0.000 2.026 89 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 89 K C 1.815 178.386 176.600 -0.049 0.000 1.048 89 K CA 2.236 58.483 56.287 -0.066 0.000 0.929 89 K CB -0.672 31.792 32.500 -0.060 0.000 0.713 89 K HN 0.462 nan 8.250 nan 0.000 0.439 90 N N 0.845 119.513 118.700 -0.053 0.000 2.043 90 N HA -0.106 4.634 4.740 -0.000 0.000 0.193 90 N C 1.894 177.396 175.510 -0.013 0.000 1.037 90 N CA 2.038 55.065 53.050 -0.038 0.000 0.851 90 N CB -0.204 38.243 38.487 -0.065 0.000 1.027 90 N HN 0.130 nan 8.380 nan 0.000 0.422 91 M N 0.098 119.696 119.600 -0.002 0.000 2.086 91 M HA -0.099 4.380 4.480 -0.000 0.000 0.261 91 M C 1.862 178.157 176.300 -0.008 0.000 1.067 91 M CA 1.399 56.703 55.300 0.007 0.000 1.116 91 M CB -0.271 32.334 32.600 0.009 0.000 1.348 91 M HN 0.151 nan 8.290 nan 0.000 0.407 92 I N -0.400 120.155 120.570 -0.025 0.000 2.127 92 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 92 I C 2.524 178.633 176.117 -0.013 0.000 1.075 92 I CA 1.809 63.096 61.300 -0.022 0.000 1.334 92 I CB -0.772 37.208 38.000 -0.034 0.000 1.040 92 I HN 0.494 nan 8.210 nan 0.000 0.405 93 T N -1.532 113.013 114.554 -0.014 0.000 2.645 93 T HA -0.001 4.349 4.350 -0.000 0.000 0.233 93 T C 1.545 176.246 174.700 0.001 0.000 1.158 93 T CA 1.138 63.233 62.100 -0.007 0.000 1.610 93 T CB -0.818 68.045 68.868 -0.008 0.000 1.059 93 T HN 0.380 nan 8.240 nan 0.000 0.395 94 G N 0.248 109.050 108.800 0.003 0.000 2.535 94 G HA2 0.523 4.483 3.960 -0.000 0.000 0.191 94 G HA3 0.523 4.483 3.960 -0.000 0.000 0.191 94 G C 0.566 175.475 174.900 0.015 0.000 1.242 94 G CA 0.235 45.341 45.100 0.011 0.000 0.797 94 G HN 0.926 nan 8.290 nan 0.000 0.863 95 A N 0.347 123.172 122.820 0.008 0.000 2.598 95 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 95 A C 1.716 179.314 177.584 0.023 0.000 1.032 95 A CA 1.557 53.601 52.037 0.012 0.000 0.760 95 A CB -0.217 18.780 19.000 -0.004 0.000 0.946 95 A HN 2.244 nan 8.150 nan 0.000 0.512 96 A N 0.697 123.540 122.820 0.037 0.000 1.485 96 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 96 A C 0.817 178.436 177.584 0.060 0.000 0.519 96 A CA 1.964 54.030 52.037 0.049 0.000 1.115 96 A CB -2.154 16.868 19.000 0.035 0.000 1.457 96 A HN 2.853 nan 8.150 nan 0.000 0.718 97 Q N -0.841 118.990 119.800 0.052 0.000 3.147 97 Q HA -0.086 4.254 4.340 -0.000 0.000 0.042 97 Q C -0.495 175.550 176.000 0.075 0.000 1.663 97 Q CA 1.317 57.157 55.803 0.061 0.000 0.283 97 Q CB -0.740 28.035 28.738 0.063 0.000 0.585 97 Q HN 1.713 nan 8.270 nan 0.000 0.322 98 M N 5.366 125.016 119.600 0.084 0.000 2.037 98 M HA 0.214 4.694 4.480 -0.000 0.000 0.255 98 M C -0.818 175.559 176.300 0.130 0.000 0.914 98 M CA -0.506 54.856 55.300 0.102 0.000 0.986 98 M CB 0.736 33.389 32.600 0.089 0.000 1.947 98 M HN 0.678 nan 8.290 nan 0.000 0.419 99 D N 2.062 122.555 120.400 0.154 0.000 2.117 99 D HA 0.052 4.692 4.640 -0.000 0.000 0.198 99 D C 1.021 177.483 176.300 0.270 0.000 0.982 99 D CA 1.138 55.254 54.000 0.192 0.000 0.828 99 D CB 0.283 41.195 40.800 0.186 0.000 0.967 99 D HN 0.645 nan 8.370 nan 0.000 0.464 100 G N -0.591 108.367 108.800 0.262 0.000 2.502 100 G HA2 0.606 4.566 3.960 -0.000 0.000 0.311 100 G HA3 0.606 4.566 3.960 -0.000 0.000 0.311 100 G C -1.169 173.869 174.900 0.230 0.000 1.270 100 G CA -0.529 44.751 45.100 0.301 0.000 0.948 100 G HN 0.235 nan 8.290 nan 0.000 0.487 101 A N 3.494 126.443 122.820 0.216 0.000 2.291 101 A HA 0.757 5.077 4.320 -0.000 0.000 0.311 101 A C -0.329 177.314 177.584 0.097 0.000 1.224 101 A CA -0.536 51.579 52.037 0.131 0.000 0.821 101 A CB 0.542 19.590 19.000 0.080 0.000 1.172 101 A HN 0.651 nan 8.150 nan 0.000 0.494 102 I N 3.237 123.864 120.570 0.094 0.000 2.389 102 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 102 I C -0.948 175.202 176.117 0.055 0.000 0.999 102 I CA -0.612 60.730 61.300 0.069 0.000 1.129 102 I CB 1.688 39.729 38.000 0.068 0.000 1.288 102 I HN 0.587 nan 8.210 nan 0.000 0.444 103 L N 7.947 129.192 121.223 0.036 0.000 2.385 103 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 103 L C -1.145 175.752 176.870 0.045 0.000 0.990 103 L CA -0.428 54.415 54.840 0.005 0.000 0.821 103 L CB 1.928 43.948 42.059 -0.065 0.000 1.279 103 L HN 0.286 nan 8.230 nan 0.000 0.412 104 V N 5.672 125.606 119.914 0.033 0.000 2.407 104 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 104 V C -0.683 175.332 176.094 -0.132 0.000 1.018 104 V CA -0.632 61.706 62.300 0.063 0.000 0.842 104 V CB 1.758 33.692 31.823 0.186 0.000 0.996 104 V HN 0.479 nan 8.190 nan 0.000 0.426 105 V N 3.955 123.737 119.914 -0.221 0.000 2.378 105 V HA 0.789 4.908 4.120 -0.000 0.000 0.288 105 V C 0.326 176.205 176.094 -0.358 0.000 1.016 105 V CA -0.559 61.506 62.300 -0.391 0.000 0.840 105 V CB 1.594 33.265 31.823 -0.254 0.000 0.994 105 V HN 0.926 nan 8.190 nan 0.000 0.431 106 A N 3.601 126.139 122.820 -0.470 0.000 2.267 106 A HA 0.767 5.087 4.320 -0.000 0.000 0.315 106 A C 1.299 178.803 177.584 -0.132 0.000 1.297 106 A CA 0.082 51.998 52.037 -0.200 0.000 0.865 106 A CB 1.219 20.227 19.000 0.014 0.000 1.165 106 A HN 1.372 nan 8.150 nan 0.000 0.513 107 A N 2.645 125.390 122.820 -0.126 0.000 2.001 107 A HA -0.232 4.088 4.320 -0.000 0.000 0.224 107 A C 2.149 179.693 177.584 -0.067 0.000 1.203 107 A CA 3.077 55.056 52.037 -0.096 0.000 0.667 107 A CB -1.217 17.729 19.000 -0.090 0.000 0.823 107 A HN 0.777 nan 8.150 nan 0.000 0.473 108 T N -0.334 114.189 114.554 -0.052 0.000 2.652 108 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 108 T C 0.975 175.657 174.700 -0.029 0.000 1.039 108 T CA 1.766 63.846 62.100 -0.033 0.000 1.153 108 T CB -0.396 68.462 68.868 -0.017 0.000 0.863 108 T HN 0.746 nan 8.240 nan 0.000 0.428 109 D N -0.726 119.659 120.400 -0.025 0.000 2.350 109 D HA 0.569 5.209 4.640 -0.000 0.000 0.272 109 D C 0.656 176.912 176.300 -0.073 0.000 1.204 109 D CA -0.035 53.942 54.000 -0.038 0.000 1.124 109 D CB 0.245 41.036 40.800 -0.014 0.000 1.189 109 D HN 0.410 nan 8.370 nan 0.000 0.556 110 G N -1.378 107.363 108.800 -0.099 0.000 2.749 110 G HA2 0.490 4.450 3.960 -0.000 0.000 0.300 110 G HA3 0.490 4.450 3.960 -0.000 0.000 0.300 110 G C -2.810 171.989 174.900 -0.169 0.000 1.352 110 G CA -0.988 44.039 45.100 -0.122 0.000 0.789 110 G HN 0.157 nan 8.290 nan 0.000 0.509 111 P HA 0.201 nan 4.420 nan 0.000 0.262 111 P C -0.247 176.949 177.300 -0.173 0.000 1.199 111 P CA 0.449 63.442 63.100 -0.178 0.000 0.763 111 P CB 0.697 32.321 31.700 -0.127 0.000 0.790 112 M N 6.034 125.498 119.600 -0.227 0.000 2.799 112 M HA 0.375 4.855 4.480 -0.000 0.000 0.274 112 M C -1.384 174.765 176.300 -0.252 0.000 1.137 112 M CA -2.292 52.819 55.300 -0.315 0.000 0.897 112 M CB 1.312 33.559 32.600 -0.588 0.000 1.567 112 M HN 0.071 nan 8.290 nan 0.000 0.536 113 P HA -0.139 nan 4.420 nan 0.000 0.215 113 P C 0.668 177.942 177.300 -0.044 0.000 1.157 113 P CA 1.604 64.660 63.100 -0.073 0.000 0.863 113 P CB -0.170 31.521 31.700 -0.015 0.000 0.787 114 Q N -0.742 119.074 119.800 0.027 0.000 2.061 114 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 114 Q C 2.189 178.071 176.000 -0.197 0.000 0.984 114 Q CA 1.974 57.684 55.803 -0.155 0.000 0.846 114 Q CB -1.204 27.422 28.738 -0.186 0.000 0.902 114 Q HN 0.262 nan 8.270 nan 0.000 0.421 115 T N 0.891 115.359 114.554 -0.143 0.000 2.684 115 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 115 T C 1.770 176.413 174.700 -0.094 0.000 1.036 115 T CA 1.585 63.596 62.100 -0.148 0.000 1.148 115 T CB -0.232 68.546 68.868 -0.151 0.000 0.863 115 T HN 0.303 nan 8.240 nan 0.000 0.436 116 R N 0.858 121.287 120.500 -0.118 0.000 2.083 116 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 116 R C 2.408 178.609 176.300 -0.164 0.000 1.137 116 R CA 2.002 57.983 56.100 -0.198 0.000 0.951 116 R CB -0.230 29.923 30.300 -0.245 0.000 0.851 116 R HN 0.471 nan 8.270 nan 0.000 0.434 117 E N -0.488 119.685 120.200 -0.045 0.000 2.058 117 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 117 E C 1.917 178.576 176.600 0.098 0.000 0.997 117 E CA 1.668 58.100 56.400 0.053 0.000 0.801 117 E CB -0.094 29.727 29.700 0.202 0.000 0.746 117 E HN 0.549 nan 8.360 nan 0.000 0.450 118 H N -0.077 118.970 119.070 -0.039 0.000 2.352 118 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 118 H C 2.394 177.676 175.328 -0.076 0.000 1.097 118 H CA 1.439 57.454 56.048 -0.056 0.000 1.311 118 H CB -0.067 29.613 29.762 -0.137 0.000 1.377 118 H HN 0.269 nan 8.280 nan 0.000 0.504 119 I N 0.517 121.094 120.570 0.011 0.000 2.127 119 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 119 I C 2.693 178.803 176.117 -0.011 0.000 1.075 119 I CA 0.907 62.182 61.300 -0.041 0.000 1.334 119 I CB -0.213 37.754 38.000 -0.056 0.000 1.040 119 I HN 0.149 nan 8.210 nan 0.000 0.405 120 L N 0.641 121.854 121.223 -0.016 0.000 2.017 120 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 120 L C 2.299 179.179 176.870 0.017 0.000 1.073 120 L CA 1.747 56.601 54.840 0.024 0.000 0.745 120 L CB -0.723 41.337 42.059 0.002 0.000 0.894 120 L HN 0.124 nan 8.230 nan 0.000 0.432 121 L N 0.165 121.383 121.223 -0.009 0.000 2.042 121 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 121 L C 2.371 179.234 176.870 -0.012 0.000 1.076 121 L CA 2.177 57.003 54.840 -0.023 0.000 0.749 121 L CB -1.471 40.546 42.059 -0.069 0.000 0.893 121 L HN 0.383 nan 8.230 nan 0.000 0.432 122 G N -1.008 107.785 108.800 -0.012 0.000 2.446 122 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.217 122 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.217 122 G C 1.762 176.674 174.900 0.021 0.000 1.168 122 G CA 0.910 46.011 45.100 0.002 0.000 0.771 122 G HN 0.454 nan 8.290 nan 0.000 0.551 123 R N 0.156 120.675 120.500 0.032 0.000 2.083 123 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 123 R C 2.668 178.992 176.300 0.040 0.000 1.137 123 R CA 1.965 58.096 56.100 0.051 0.000 0.951 123 R CB -0.404 29.941 30.300 0.075 0.000 0.851 123 R HN 0.455 nan 8.270 nan 0.000 0.434 124 Q N -0.245 119.575 119.800 0.033 0.000 2.096 124 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 124 Q C 2.226 178.239 176.000 0.021 0.000 0.982 124 Q CA 1.827 57.645 55.803 0.025 0.000 0.850 124 Q CB -0.047 28.704 28.738 0.021 0.000 0.901 124 Q HN 0.238 nan 8.270 nan 0.000 0.422 125 V N -0.425 119.500 119.914 0.018 0.000 2.332 125 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 125 V C 1.511 177.621 176.094 0.027 0.000 1.055 125 V CA 1.978 64.289 62.300 0.018 0.000 1.038 125 V CB -0.534 31.298 31.823 0.015 0.000 0.651 125 V HN 0.759 nan 8.190 nan 0.000 0.450 126 G N -1.383 107.436 108.800 0.031 0.000 2.159 126 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.170 126 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.170 126 G C 0.062 174.987 174.900 0.041 0.000 1.007 126 G CA -0.096 45.023 45.100 0.032 0.000 0.672 126 G HN 0.413 nan 8.290 nan 0.000 0.507 127 V N 2.217 122.161 119.914 0.049 0.000 2.416 127 V HA 0.099 4.219 4.120 -0.000 0.000 0.260 127 V C 0.149 176.286 176.094 0.072 0.000 1.018 127 V CA 0.195 62.538 62.300 0.072 0.000 1.120 127 V CB 0.454 32.316 31.823 0.065 0.000 1.081 127 V HN 0.252 nan 8.190 nan 0.000 0.474 128 P HA -0.095 nan 4.420 nan 0.000 0.216 128 P C -0.016 177.162 177.300 -0.204 0.000 1.153 128 P CA 1.270 64.289 63.100 -0.135 0.000 0.848 128 P CB 0.172 31.765 31.700 -0.179 0.000 0.787 129 Y N -0.855 119.657 120.300 0.354 0.000 2.338 129 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 129 Y C 0.269 176.409 175.900 0.399 0.000 0.968 129 Y CA -0.899 57.534 58.100 0.554 0.000 1.123 129 Y CB 1.576 40.342 38.460 0.511 0.000 1.165 129 Y HN -0.274 nan 8.280 nan 0.000 0.452 130 I N 5.655 126.546 120.570 0.536 0.000 2.362 130 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 130 I C -0.762 175.409 176.117 0.090 0.000 0.994 130 I CA -0.691 60.584 61.300 -0.041 0.000 1.158 130 I CB 1.642 39.203 38.000 -0.732 0.000 1.315 130 I HN 0.550 nan 8.210 nan 0.000 0.451 131 I N 7.613 128.205 120.570 0.037 0.000 2.389 131 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 131 I C -1.107 174.977 176.117 -0.055 0.000 0.999 131 I CA -0.583 60.686 61.300 -0.051 0.000 1.129 131 I CB 1.337 39.331 38.000 -0.010 0.000 1.288 131 I HN 0.195 nan 8.210 nan 0.000 0.444 132 V N 8.318 128.180 119.914 -0.086 0.000 2.394 132 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 132 V C -0.588 175.491 176.094 -0.024 0.000 1.031 132 V CA -0.409 61.856 62.300 -0.059 0.000 0.881 132 V CB 1.275 33.047 31.823 -0.085 0.000 0.982 132 V HN 0.572 nan 8.190 nan 0.000 0.451 133 F N 6.537 126.409 119.950 -0.130 0.000 2.449 133 F HA 0.698 5.225 4.527 -0.000 0.000 0.342 133 F C -0.847 174.902 175.800 -0.084 0.000 1.127 133 F CA -0.924 57.013 58.000 -0.105 0.000 0.975 133 F CB 1.522 40.474 39.000 -0.080 0.000 1.146 133 F HN 0.377 nan 8.300 nan 0.000 0.444 134 L N 7.260 128.064 121.223 -0.698 0.000 2.298 134 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 134 L C -1.216 175.291 176.870 -0.605 0.000 1.013 134 L CA -0.216 54.336 54.840 -0.479 0.000 0.824 134 L CB 0.808 42.691 42.059 -0.292 0.000 1.221 134 L HN 0.634 nan 8.230 nan 0.000 0.418 135 N N 5.496 123.958 118.700 -0.397 0.000 2.443 135 N HA 0.474 5.214 4.740 -0.000 0.000 0.269 135 N C -1.113 174.311 175.510 -0.143 0.000 0.985 135 N CA -0.156 52.757 53.050 -0.230 0.000 0.921 135 N CB 0.805 39.285 38.487 -0.012 0.000 1.195 135 N HN 0.404 nan 8.380 nan 0.000 0.492 136 K N 3.195 123.490 120.400 -0.174 0.000 2.038 136 K HA -0.017 4.303 4.320 -0.000 0.000 0.133 136 K C -1.229 175.274 176.600 -0.161 0.000 1.253 136 K CA -0.167 56.032 56.287 -0.146 0.000 0.396 136 K CB -1.721 30.727 32.500 -0.087 0.000 2.975 136 K HN 0.545 nan 8.250 nan 0.000 0.630 137 C N 0.837 119.972 119.300 -0.275 0.000 2.955 137 C HA 0.227 4.687 4.460 -0.000 0.000 0.229 137 C C 0.822 175.438 174.990 -0.624 0.000 1.842 137 C CA -0.412 58.470 59.018 -0.228 0.000 1.539 137 C CB -0.772 26.995 27.740 0.045 0.000 2.869 137 C HN 0.560 nan 8.230 nan 0.000 0.503 138 D N -0.953 119.180 120.400 -0.445 0.000 2.540 138 D HA 0.237 4.877 4.640 -0.000 0.000 0.229 138 D C 0.616 176.810 176.300 -0.176 0.000 1.250 138 D CA -0.046 53.726 54.000 -0.379 0.000 0.817 138 D CB 0.149 40.704 40.800 -0.408 0.000 1.060 138 D HN 0.334 nan 8.370 nan 0.000 0.508 139 M N 0.548 120.071 119.600 -0.128 0.000 4.311 139 M HA 0.163 4.643 4.480 -0.000 0.000 0.565 139 M C -1.378 174.898 176.300 -0.040 0.000 1.923 139 M CA -0.048 55.209 55.300 -0.072 0.000 0.604 139 M CB 2.405 34.958 32.600 -0.079 0.000 1.527 139 M HN -0.126 nan 8.290 nan 0.000 0.607 140 V N 0.792 120.696 119.914 -0.016 0.000 2.614 140 V HA 0.240 4.360 4.120 -0.000 0.000 0.281 140 V C -1.229 174.888 176.094 0.038 0.000 1.031 140 V CA -0.702 61.599 62.300 0.002 0.000 0.899 140 V CB 2.073 33.885 31.823 -0.018 0.000 1.037 140 V HN 0.234 nan 8.190 nan 0.000 0.456 141 D N 4.150 124.567 120.400 0.028 0.000 2.443 141 D HA 0.506 5.146 4.640 -0.000 0.000 0.221 141 D C -1.061 175.248 176.300 0.015 0.000 1.097 141 D CA 0.036 54.055 54.000 0.031 0.000 0.865 141 D CB 1.064 41.880 40.800 0.026 0.000 1.034 141 D HN 0.778 nan 8.370 nan 0.000 0.511 142 D N 2.947 123.355 120.400 0.013 0.000 3.391 142 D HA -0.055 4.585 4.640 -0.000 0.000 0.118 142 D C 0.600 176.900 176.300 -0.001 0.000 0.838 142 D CA -0.329 53.673 54.000 0.003 0.000 1.987 142 D CB 0.026 40.824 40.800 -0.003 0.000 0.979 142 D HN 0.289 nan 8.370 nan 0.000 0.907 143 E N 0.851 121.051 120.200 -0.001 0.000 2.085 143 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 143 E C 1.327 177.922 176.600 -0.008 0.000 0.994 143 E CA 1.006 57.403 56.400 -0.005 0.000 0.801 143 E CB 0.236 29.933 29.700 -0.005 0.000 0.743 143 E HN 0.547 nan 8.360 nan 0.000 0.453 144 E N 0.707 120.903 120.200 -0.007 0.000 2.058 144 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 144 E C 2.265 178.857 176.600 -0.012 0.000 0.997 144 E CA 0.892 57.286 56.400 -0.009 0.000 0.801 144 E CB -0.094 29.602 29.700 -0.007 0.000 0.746 144 E HN 0.253 nan 8.360 nan 0.000 0.450 145 L N 0.716 121.931 121.223 -0.014 0.000 2.017 145 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 145 L C 2.588 179.442 176.870 -0.026 0.000 1.073 145 L CA 0.986 55.814 54.840 -0.020 0.000 0.745 145 L CB -0.553 41.493 42.059 -0.022 0.000 0.894 145 L HN 0.235 nan 8.230 nan 0.000 0.432 146 L N -0.376 120.832 121.223 -0.024 0.000 2.012 146 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 146 L C 2.593 179.443 176.870 -0.033 0.000 1.073 146 L CA 1.544 56.364 54.840 -0.032 0.000 0.748 146 L CB -0.691 41.354 42.059 -0.024 0.000 0.891 146 L HN 0.366 nan 8.230 nan 0.000 0.431 147 E N 0.072 120.257 120.200 -0.024 0.000 2.058 147 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 147 E C 2.163 178.749 176.600 -0.024 0.000 0.997 147 E CA 1.258 57.645 56.400 -0.021 0.000 0.801 147 E CB -0.194 29.498 29.700 -0.014 0.000 0.746 147 E HN 0.305 nan 8.360 nan 0.000 0.450 148 L N 0.339 121.548 121.223 -0.024 0.000 2.012 148 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 148 L C 2.438 179.286 176.870 -0.036 0.000 1.073 148 L CA 1.250 56.075 54.840 -0.025 0.000 0.748 148 L CB -1.108 40.938 42.059 -0.022 0.000 0.891 148 L HN 0.004 nan 8.230 nan 0.000 0.431 149 V N -0.441 119.445 119.914 -0.047 0.000 2.295 149 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 149 V C 2.521 178.577 176.094 -0.063 0.000 1.049 149 V CA 1.784 64.045 62.300 -0.064 0.000 1.024 149 V CB -0.579 31.193 31.823 -0.085 0.000 0.648 149 V HN 0.492 nan 8.190 nan 0.000 0.447 150 E N -0.563 119.603 120.200 -0.057 0.000 2.058 150 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 150 E C 2.279 178.861 176.600 -0.031 0.000 0.997 150 E CA 1.606 57.975 56.400 -0.051 0.000 0.801 150 E CB -0.223 29.448 29.700 -0.047 0.000 0.746 150 E HN 0.506 nan 8.360 nan 0.000 0.450 151 M N 0.506 120.093 119.600 -0.023 0.000 2.067 151 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 151 M C 2.235 178.531 176.300 -0.006 0.000 1.069 151 M CA 1.518 56.812 55.300 -0.010 0.000 1.117 151 M CB -0.283 32.312 32.600 -0.008 0.000 1.334 151 M HN 0.104 nan 8.290 nan 0.000 0.407 152 E N -0.290 119.901 120.200 -0.015 0.000 2.085 152 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 152 E C 1.936 178.531 176.600 -0.008 0.000 0.994 152 E CA 1.539 57.933 56.400 -0.010 0.000 0.801 152 E CB -0.155 29.535 29.700 -0.017 0.000 0.743 152 E HN 0.328 nan 8.360 nan 0.000 0.453 153 V N 1.432 121.330 119.914 -0.027 0.000 2.282 153 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 153 V C 2.285 178.388 176.094 0.015 0.000 1.057 153 V CA 2.039 64.327 62.300 -0.021 0.000 1.032 153 V CB -0.640 31.151 31.823 -0.054 0.000 0.645 153 V HN 0.239 nan 8.190 nan 0.000 0.447 154 R N -0.047 120.465 120.500 0.020 0.000 2.083 154 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 154 R C 2.337 178.672 176.300 0.059 0.000 1.137 154 R CA 1.927 58.057 56.100 0.050 0.000 0.951 154 R CB -0.439 29.883 30.300 0.037 0.000 0.851 154 R HN 0.648 nan 8.270 nan 0.000 0.434 155 E N 0.804 121.029 120.200 0.042 0.000 2.058 155 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 155 E C 2.166 178.814 176.600 0.080 0.000 0.997 155 E CA 1.059 57.485 56.400 0.043 0.000 0.801 155 E CB -0.169 29.549 29.700 0.029 0.000 0.746 155 E HN 0.294 nan 8.360 nan 0.000 0.450 156 L N 0.832 122.129 121.223 0.123 0.000 2.012 156 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 156 L C 2.537 179.568 176.870 0.268 0.000 1.073 156 L CA 1.040 56.039 54.840 0.265 0.000 0.748 156 L CB -0.407 41.742 42.059 0.149 0.000 0.891 156 L HN 0.237 nan 8.230 nan 0.000 0.431 157 L N -1.073 120.240 121.223 0.150 0.000 1.989 157 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 157 L C 2.709 179.702 176.870 0.203 0.000 1.071 157 L CA 1.540 56.475 54.840 0.158 0.000 0.749 157 L CB -0.675 41.503 42.059 0.198 0.000 0.890 157 L HN 0.253 nan 8.230 nan 0.000 0.431 158 S N -0.677 115.111 115.700 0.146 0.000 2.356 158 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 158 S C 1.907 176.487 174.600 -0.034 0.000 1.032 158 S CA 1.283 59.529 58.200 0.076 0.000 1.005 158 S CB -0.274 62.950 63.200 0.039 0.000 0.867 158 S HN 0.418 nan 8.310 nan 0.000 0.449 159 Q N -0.256 119.446 119.800 -0.164 0.000 2.030 159 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 159 Q C 2.030 177.697 176.000 -0.555 0.000 0.986 159 Q CA 1.905 57.418 55.803 -0.483 0.000 0.843 159 Q CB -0.378 27.723 28.738 -1.062 0.000 0.904 159 Q HN 0.624 nan 8.270 nan 0.000 0.420 160 Y N 0.084 120.405 120.300 0.036 0.000 2.163 160 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 160 Y C 1.918 177.849 175.900 0.051 0.000 1.136 160 Y CA 1.297 59.417 58.100 0.034 0.000 1.147 160 Y CB -0.009 38.463 38.460 0.020 0.000 0.987 160 Y HN 0.259 nan 8.280 nan 0.000 0.509 161 D N -2.564 117.944 120.400 0.179 0.000 2.583 161 D HA -0.039 4.601 4.640 -0.000 0.000 0.123 161 D C -0.019 176.407 176.300 0.210 0.000 1.382 161 D CA -0.343 53.766 54.000 0.180 0.000 1.522 161 D CB -0.760 40.157 40.800 0.195 0.000 1.976 161 D HN -0.115 nan 8.370 nan 0.000 0.191 162 F N 1.974 121.953 119.950 0.048 0.000 2.684 162 F HA 0.062 4.589 4.527 -0.000 0.000 0.334 162 F C -1.121 174.713 175.800 0.057 0.000 1.170 162 F CA -0.767 57.267 58.000 0.055 0.000 1.376 162 F CB -0.055 38.986 39.000 0.068 0.000 1.056 162 F HN 0.102 nan 8.300 nan 0.000 0.632 163 P HA -0.061 nan 4.420 nan 0.000 0.205 163 P C 1.072 178.411 177.300 0.064 0.000 1.181 163 P CA 2.930 65.980 63.100 -0.084 0.000 0.933 163 P CB -0.217 31.367 31.700 -0.194 0.000 0.775 164 G N -1.565 107.316 108.800 0.135 0.000 2.234 164 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 164 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 164 G C 0.884 175.849 174.900 0.107 0.000 0.997 164 G CA 0.723 45.945 45.100 0.204 0.000 0.623 164 G HN 0.488 nan 8.290 nan 0.000 0.514 165 D N 0.398 120.839 120.400 0.068 0.000 2.628 165 D HA 0.115 4.755 4.640 -0.000 0.000 0.258 165 D C 1.018 177.357 176.300 0.065 0.000 1.165 165 D CA 0.792 54.824 54.000 0.054 0.000 0.991 165 D CB -0.031 40.792 40.800 0.039 0.000 1.104 165 D HN 0.131 nan 8.370 nan 0.000 0.438 166 D N -0.060 120.379 120.400 0.065 0.000 2.982 166 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 166 D C -0.941 175.457 176.300 0.163 0.000 1.168 166 D CA 0.139 54.204 54.000 0.108 0.000 0.947 166 D CB -0.403 40.450 40.800 0.089 0.000 1.147 166 D HN 0.086 nan 8.370 nan 0.000 0.450 167 T N -0.938 113.678 114.554 0.105 0.000 2.949 167 T HA 0.473 4.823 4.350 -0.000 0.000 0.300 167 T C -2.863 171.816 174.700 -0.034 0.000 0.988 167 T CA -2.131 59.984 62.100 0.024 0.000 0.993 167 T CB 1.883 70.846 68.868 0.158 0.000 0.984 167 T HN -0.171 nan 8.240 nan 0.000 0.442 168 P HA 0.347 nan 4.420 nan 0.000 0.267 168 P C -0.656 176.450 177.300 -0.324 0.000 1.209 168 P CA -0.212 62.737 63.100 -0.252 0.000 0.763 168 P CB 0.352 31.832 31.700 -0.366 0.000 0.816 169 I N 3.740 124.138 120.570 -0.286 0.000 2.382 169 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 169 I C -0.375 175.568 176.117 -0.290 0.000 1.002 169 I CA -0.992 60.171 61.300 -0.230 0.000 1.135 169 I CB 2.028 39.956 38.000 -0.120 0.000 1.288 169 I HN -0.030 nan 8.210 nan 0.000 0.448 170 V N 7.236 126.980 119.914 -0.284 0.000 2.384 170 V HA 0.448 4.567 4.120 -0.000 0.000 0.287 170 V C -0.093 175.843 176.094 -0.262 0.000 1.020 170 V CA -0.648 61.541 62.300 -0.185 0.000 0.850 170 V CB 1.685 33.490 31.823 -0.030 0.000 0.987 170 V HN 0.657 nan 8.190 nan 0.000 0.436 171 R N 3.395 123.763 120.500 -0.221 0.000 2.288 171 R HA 0.717 5.057 4.340 -0.000 0.000 0.326 171 R C 0.397 176.678 176.300 -0.031 0.000 0.959 171 R CA -0.243 55.709 56.100 -0.246 0.000 0.834 171 R CB 1.935 32.181 30.300 -0.091 0.000 1.157 171 R HN 0.882 nan 8.270 nan 0.000 0.470 172 G N 0.050 108.820 108.800 -0.049 0.000 3.253 172 G HA2 0.457 4.417 3.960 -0.000 0.000 0.175 172 G HA3 0.457 4.417 3.960 -0.000 0.000 0.175 172 G C -1.088 173.983 174.900 0.285 0.000 1.098 172 G CA -0.372 45.112 45.100 0.641 0.000 0.790 172 G HN 0.365 nan 8.290 nan 0.000 0.648 173 S N -1.498 114.309 115.700 0.178 0.000 2.481 173 S HA 0.498 4.968 4.470 -0.000 0.000 0.262 173 S C 0.749 175.391 174.600 0.069 0.000 1.061 173 S CA 0.724 58.794 58.200 -0.217 0.000 1.039 173 S CB 0.806 63.430 63.200 -0.961 0.000 1.170 173 S HN 1.521 nan 8.310 nan 0.000 0.437 174 A N 4.827 127.768 122.820 0.203 0.000 1.883 174 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 174 A C 2.014 179.614 177.584 0.027 0.000 1.186 174 A CA 1.663 53.791 52.037 0.153 0.000 0.624 174 A CB -0.850 18.236 19.000 0.143 0.000 0.822 174 A HN 0.934 nan 8.150 nan 0.000 0.444 175 L N -0.454 120.749 121.223 -0.033 0.000 2.013 175 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 175 L C 2.529 179.365 176.870 -0.057 0.000 1.073 175 L CA 2.172 56.979 54.840 -0.056 0.000 0.753 175 L CB -0.351 41.659 42.059 -0.082 0.000 0.890 175 L HN 0.390 nan 8.230 nan 0.000 0.432 176 K N -0.192 120.148 120.400 -0.101 0.000 2.032 176 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 176 K C 2.077 178.700 176.600 0.039 0.000 1.048 176 K CA 1.432 57.684 56.287 -0.057 0.000 0.927 176 K CB -0.412 31.991 32.500 -0.163 0.000 0.712 176 K HN 0.464 nan 8.250 nan 0.000 0.441 177 A N 1.926 124.791 122.820 0.075 0.000 1.883 177 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 177 A C 2.330 179.944 177.584 0.049 0.000 1.186 177 A CA 1.572 53.671 52.037 0.103 0.000 0.624 177 A CB -0.805 18.260 19.000 0.108 0.000 0.822 177 A HN 0.184 nan 8.150 nan 0.000 0.444 178 L N -0.541 120.694 121.223 0.019 0.000 2.012 178 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 178 L C 2.510 179.387 176.870 0.011 0.000 1.073 178 L CA 1.944 56.787 54.840 0.006 0.000 0.748 178 L CB -0.898 41.157 42.059 -0.007 0.000 0.891 178 L HN 0.380 nan 8.230 nan 0.000 0.431 179 E N 0.137 120.342 120.200 0.010 0.000 2.085 179 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 179 E C 1.256 177.867 176.600 0.018 0.000 0.994 179 E CA 1.195 57.599 56.400 0.007 0.000 0.801 179 E CB -0.077 29.620 29.700 -0.005 0.000 0.743 179 E HN 0.614 nan 8.360 nan 0.000 0.453 180 G N -0.159 108.660 108.800 0.031 0.000 3.100 180 G HA2 0.185 4.145 3.960 -0.000 0.000 0.174 180 G HA3 0.185 4.145 3.960 -0.000 0.000 0.174 180 G C -1.404 173.523 174.900 0.046 0.000 1.136 180 G CA -0.609 44.512 45.100 0.035 0.000 0.881 180 G HN -0.042 nan 8.290 nan 0.000 0.616 181 D N 0.416 120.846 120.400 0.049 0.000 2.312 181 D HA 0.683 5.323 4.640 -0.000 0.000 0.248 181 D C 0.347 176.696 176.300 0.081 0.000 1.086 181 D CA 1.283 55.313 54.000 0.051 0.000 0.948 181 D CB 1.649 42.472 40.800 0.039 0.000 1.162 181 D HN 0.936 nan 8.370 nan 0.000 0.446 182 A N 0.672 123.536 122.820 0.072 0.000 2.599 182 A HA 0.055 4.375 4.320 -0.000 0.000 0.310 182 A C 0.420 178.037 177.584 0.055 0.000 0.868 182 A CA -0.666 51.427 52.037 0.094 0.000 0.579 182 A CB -0.395 18.731 19.000 0.211 0.000 1.389 182 A HN 0.529 nan 8.150 nan 0.000 0.434 183 E N -0.181 120.014 120.200 -0.008 0.000 2.058 183 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 183 E C 1.310 177.804 176.600 -0.176 0.000 0.997 183 E CA 2.103 58.413 56.400 -0.151 0.000 0.801 183 E CB -0.143 29.393 29.700 -0.273 0.000 0.746 183 E HN 0.701 nan 8.360 nan 0.000 0.450 184 W N 1.691 123.006 121.300 0.025 0.000 2.321 184 W HA -0.180 4.480 4.660 -0.000 0.000 0.306 184 W C 2.279 178.830 176.519 0.053 0.000 1.217 184 W CA 1.003 58.371 57.345 0.039 0.000 1.257 184 W CB -0.192 29.288 29.460 0.032 0.000 1.145 184 W HN 0.107 nan 8.180 nan 0.000 0.509 185 E N 0.049 120.381 120.200 0.219 0.000 2.070 185 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 185 E C 2.327 178.988 176.600 0.101 0.000 1.004 185 E CA 1.388 57.869 56.400 0.134 0.000 0.805 185 E CB -0.550 29.199 29.700 0.081 0.000 0.744 185 E HN 0.279 nan 8.360 nan 0.000 0.451 186 A N 1.878 124.737 122.820 0.064 0.000 1.917 186 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 186 A C 1.969 179.598 177.584 0.076 0.000 1.182 186 A CA 1.659 53.720 52.037 0.039 0.000 0.633 186 A CB -0.390 18.604 19.000 -0.010 0.000 0.819 186 A HN 0.078 nan 8.150 nan 0.000 0.448 187 K N -0.411 120.046 120.400 0.095 0.000 2.063 187 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 187 K C 1.877 178.604 176.600 0.212 0.000 1.048 187 K CA 1.558 57.942 56.287 0.162 0.000 0.928 187 K CB -0.520 32.089 32.500 0.182 0.000 0.713 187 K HN 0.582 nan 8.250 nan 0.000 0.442 188 I N 1.495 122.173 120.570 0.181 0.000 2.248 188 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 188 I C 2.389 178.552 176.117 0.076 0.000 1.107 188 I CA 1.279 62.622 61.300 0.071 0.000 1.373 188 I CB -0.491 37.511 38.000 0.004 0.000 1.055 188 I HN 0.156 nan 8.210 nan 0.000 0.418 189 L N 0.404 121.692 121.223 0.108 0.000 2.013 189 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 189 L C 2.572 179.546 176.870 0.174 0.000 1.073 189 L CA 1.598 56.519 54.840 0.134 0.000 0.753 189 L CB -0.627 41.497 42.059 0.109 0.000 0.890 189 L HN 0.279 nan 8.230 nan 0.000 0.432 190 E N 0.019 120.353 120.200 0.223 0.000 2.058 190 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 190 E C 2.345 179.267 176.600 0.537 0.000 0.997 190 E CA 1.233 57.871 56.400 0.397 0.000 0.801 190 E CB -0.170 29.855 29.700 0.542 0.000 0.746 190 E HN 0.457 nan 8.360 nan 0.000 0.450 191 L N 0.442 121.847 121.223 0.303 0.000 2.012 191 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 191 L C 2.654 179.606 176.870 0.136 0.000 1.073 191 L CA 1.225 56.164 54.840 0.166 0.000 0.748 191 L CB -0.627 41.400 42.059 -0.053 0.000 0.891 191 L HN 0.168 nan 8.230 nan 0.000 0.431 192 A N 0.338 123.210 122.820 0.087 0.000 1.883 192 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 192 A C 2.410 180.070 177.584 0.128 0.000 1.186 192 A CA 1.873 53.947 52.037 0.062 0.000 0.624 192 A CB -1.344 17.709 19.000 0.088 0.000 0.822 192 A HN 0.460 nan 8.150 nan 0.000 0.444 193 G N -1.138 107.758 108.800 0.161 0.000 2.459 193 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 193 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 193 G C 1.401 176.332 174.900 0.051 0.000 1.183 193 G CA 1.127 46.276 45.100 0.081 0.000 0.776 193 G HN 0.439 nan 8.290 nan 0.000 0.552 194 F N 0.932 120.932 119.950 0.085 0.000 2.126 194 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 194 F C 2.700 178.581 175.800 0.135 0.000 1.096 194 F CA 0.939 59.007 58.000 0.113 0.000 1.255 194 F CB -0.366 38.692 39.000 0.097 0.000 0.997 194 F HN 0.030 nan 8.300 nan 0.000 0.479 195 L N -0.254 121.146 121.223 0.295 0.000 1.989 195 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 195 L C 1.932 178.950 176.870 0.248 0.000 1.071 195 L CA 1.813 56.795 54.840 0.237 0.000 0.749 195 L CB -0.961 41.163 42.059 0.108 0.000 0.890 195 L HN 0.091 nan 8.230 nan 0.000 0.431 196 D N -0.320 120.204 120.400 0.207 0.000 2.092 196 D HA -0.153 4.487 4.640 -0.000 0.000 0.193 196 D C 2.366 178.712 176.300 0.076 0.000 0.994 196 D CA 1.611 55.699 54.000 0.147 0.000 0.828 196 D CB -0.010 40.847 40.800 0.094 0.000 0.963 196 D HN 0.133 nan 8.370 nan 0.000 0.450 197 S N -0.768 114.966 115.700 0.058 0.000 2.338 197 S HA -0.168 4.302 4.470 -0.000 0.000 0.218 197 S C 1.813 176.407 174.600 -0.010 0.000 1.032 197 S CA 0.674 58.881 58.200 0.011 0.000 0.999 197 S CB -0.527 62.661 63.200 -0.020 0.000 0.905 197 S HN 0.327 nan 8.310 nan 0.000 0.439 198 Y N 1.711 122.010 120.300 -0.002 0.000 2.128 198 Y HA 0.042 4.592 4.550 -0.000 0.000 0.284 198 Y C 0.731 176.451 175.900 -0.299 0.000 1.154 198 Y CA 1.034 59.100 58.100 -0.058 0.000 1.149 198 Y CB -0.072 38.447 38.460 0.098 0.000 0.976 198 Y HN 0.122 nan 8.280 nan 0.000 0.505 199 I N 3.604 124.115 120.570 -0.097 0.000 2.347 199 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 199 I C -1.857 174.153 176.117 -0.178 0.000 1.090 199 I CA -2.011 59.167 61.300 -0.202 0.000 1.314 199 I CB 0.387 38.447 38.000 0.099 0.000 1.423 199 I HN 0.128 nan 8.210 nan 0.000 0.503 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 200 P CB 0.000 31.647 31.700 -0.088 0.000 0.726