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 1xzc_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AACIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.302 176.300 0.004 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -1.987 112.571 114.554 0.006 0.000 3.100 18 T HA 0.092 nan 4.350 nan 0.000 0.253 18 T C -0.878 173.838 174.700 0.027 0.000 1.118 18 T CA 0.803 62.913 62.100 0.017 0.000 1.058 18 T CB 0.373 69.251 68.868 0.017 0.000 0.953 18 T HN 0.033 8.275 8.240 0.004 0.000 0.515 19 T N 3.342 117.906 114.554 0.018 0.000 2.812 19 T HA 0.173 nan 4.350 nan 0.000 0.282 19 T C -1.170 173.537 174.700 0.013 0.000 0.990 19 T CA -0.114 61.996 62.100 0.017 0.000 0.960 19 T CB 1.300 70.171 68.868 0.005 0.000 0.948 19 T HN -0.385 7.831 8.240 0.011 0.031 0.438 20 R N 4.420 124.930 120.500 0.017 0.000 2.538 20 R HA 0.221 nan 4.340 nan 0.000 0.292 20 R C -1.886 174.407 176.300 -0.011 0.000 1.008 20 R CA -1.143 54.962 56.100 0.008 0.000 0.896 20 R CB 3.180 33.503 30.300 0.038 0.000 1.187 20 R HN 0.206 8.642 8.270 0.023 -0.153 0.440 21 D N 5.505 125.876 120.400 -0.048 0.000 2.963 21 D HA 0.246 nan 4.640 nan 0.000 0.361 21 D C -0.258 175.946 176.300 -0.160 0.000 1.317 21 D CA -0.090 53.861 54.000 -0.082 0.000 0.832 21 D CB 1.297 42.051 40.800 -0.077 0.000 1.135 21 D HN 0.482 8.820 8.370 -0.053 0.000 0.476 22 D N 1.683 121.980 120.400 -0.172 0.000 2.144 22 D HA -0.204 nan 4.640 nan 0.000 0.200 22 D C 1.709 177.589 176.300 -0.700 0.000 0.978 22 D CA 3.572 57.337 54.000 -0.392 0.000 0.833 22 D CB -0.170 40.474 40.800 -0.259 0.000 0.961 22 D HN 0.145 8.464 8.370 -0.085 0.000 0.470 23 L N -1.118 119.903 121.223 -0.336 0.000 2.027 23 L HA -0.265 nan 4.340 nan 0.000 0.206 23 L C 1.100 177.802 176.870 -0.281 0.000 1.074 23 L CA 3.312 58.002 54.840 -0.250 0.000 0.745 23 L CB -0.219 41.849 42.059 0.015 0.000 0.898 23 L HN -0.372 7.767 8.230 -0.152 0.000 0.433 24 I N -2.746 117.705 120.570 -0.198 0.000 2.315 24 I HA -0.508 nan 4.170 nan 0.000 0.248 24 I C 1.774 177.778 176.117 -0.187 0.000 1.117 24 I CA 3.320 64.532 61.300 -0.147 0.000 1.404 24 I CB -0.304 37.636 38.000 -0.100 0.000 1.071 24 I HN -0.426 7.680 8.210 -0.173 0.000 0.419 25 N N -2.246 116.298 118.700 -0.259 0.000 2.446 25 N HA -0.034 nan 4.740 nan 0.000 0.179 25 N C 0.905 176.218 175.510 -0.327 0.000 1.054 25 N CA 0.388 53.292 53.050 -0.244 0.000 0.905 25 N CB 0.061 38.419 38.487 -0.215 0.000 0.973 25 N HN -0.206 7.989 8.380 -0.288 0.012 0.448 26 G N 0.526 108.958 108.800 -0.613 0.000 2.483 26 G HA2 -0.023 nan 3.960 nan 0.000 0.248 26 G HA3 -0.023 nan 3.960 nan 0.000 0.248 26 G C -1.713 173.062 174.900 -0.208 0.000 1.248 26 G CA -0.436 44.204 45.100 -0.767 0.000 0.838 26 G HN -0.508 7.198 8.290 -0.709 0.159 0.566 27 N N 1.701 120.436 118.700 0.059 0.000 2.430 27 N HA -0.032 nan 4.740 nan 0.000 0.265 27 N C 0.786 176.460 175.510 0.273 0.000 1.100 27 N CA 0.830 53.965 53.050 0.143 0.000 0.961 27 N CB 0.987 39.545 38.487 0.118 0.000 1.075 27 N HN 0.209 8.642 8.380 0.088 0.000 0.478 28 S N 6.461 122.276 115.700 0.191 0.000 2.400 28 S HA -0.293 nan 4.470 nan 0.000 0.232 28 S C 1.135 175.807 174.600 0.120 0.000 1.025 28 S CA 2.804 61.108 58.200 0.175 0.000 0.993 28 S CB 0.171 63.436 63.200 0.108 0.000 0.808 28 S HN 0.757 9.143 8.310 0.127 0.000 0.478 29 A N -1.371 121.508 122.820 0.098 0.000 2.168 29 A HA 0.012 nan 4.320 nan 0.000 0.215 29 A C -0.058 177.565 177.584 0.065 0.000 1.152 29 A CA 1.421 53.498 52.037 0.065 0.000 0.716 29 A CB -0.189 18.843 19.000 0.053 0.000 0.794 29 A HN 0.083 8.277 8.150 0.098 0.015 0.465 30 S N -3.037 112.727 115.700 0.107 0.000 2.300 30 S HA 0.158 nan 4.470 nan 0.000 0.172 30 S C -0.709 173.927 174.600 0.060 0.000 1.484 30 S CA -1.037 57.212 58.200 0.081 0.000 1.265 30 S CB 0.173 63.437 63.200 0.107 0.000 1.313 30 S HN -0.459 7.776 8.310 0.166 0.175 0.387 31 c N 2.257 120.811 118.600 -0.077 0.000 2.642 31 c HA -0.069 nan 4.570 nan 0.000 0.420 31 c C 0.909 174.603 174.090 -0.659 0.000 1.349 31 c CA 1.419 57.483 56.329 -0.442 0.000 1.821 31 c CB -0.172 42.163 42.510 -0.292 0.000 2.637 31 c HN 0.130 8.334 8.230 -0.043 0.000 0.605 32 A N 5.032 127.057 122.820 -1.324 0.000 2.386 32 A HA 0.007 nan 4.320 nan 0.000 0.246 32 A C -0.419 176.836 177.584 -0.547 0.000 1.089 32 A CA 0.267 51.768 52.037 -0.893 0.000 0.790 32 A CB 0.677 18.985 19.000 -1.154 0.000 1.042 32 A HN 0.146 6.745 8.150 -2.586 0.000 0.497 33 D N -0.353 119.831 120.400 -0.361 0.000 2.234 33 D HA 0.018 nan 4.640 nan 0.000 0.205 33 D C -0.712 175.409 176.300 -0.298 0.000 0.962 33 D CA 2.189 56.022 54.000 -0.279 0.000 0.855 33 D CB 0.742 41.408 40.800 -0.222 0.000 0.951 33 D HN -0.062 8.116 8.370 -0.320 0.000 0.500 34 V N -1.751 117.954 119.914 -0.349 0.000 2.638 34 V HA 0.615 nan 4.120 nan 0.000 0.306 34 V C -1.877 174.127 176.094 -0.150 0.000 1.052 34 V CA -0.826 61.286 62.300 -0.312 0.000 0.885 34 V CB 2.990 34.445 31.823 -0.612 0.000 0.999 34 V HN -0.552 7.387 8.190 -0.367 0.031 0.424 35 I N 4.501 125.062 120.570 -0.014 0.000 2.466 35 I HA 0.682 nan 4.170 nan 0.000 0.289 35 I C -2.202 174.045 176.117 0.217 0.000 1.026 35 I CA -1.300 60.076 61.300 0.126 0.000 1.078 35 I CB 3.088 41.164 38.000 0.128 0.000 1.249 35 I HN 0.366 8.568 8.210 -0.014 0.000 0.429 36 F N 8.834 128.837 119.950 0.088 0.000 2.426 36 F HA 0.686 nan 4.527 nan 0.000 0.348 36 F C -2.637 173.215 175.800 0.086 0.000 1.124 36 F CA -2.514 55.547 58.000 0.102 0.000 1.008 36 F CB 2.873 41.947 39.000 0.125 0.000 1.139 36 F HN 0.710 9.224 8.300 0.357 0.000 0.452 37 I N 8.049 128.373 120.570 -0.410 0.000 2.389 37 I HA 0.477 nan 4.170 nan 0.000 0.288 37 I C -2.641 173.120 176.117 -0.593 0.000 0.999 37 I CA -1.109 59.910 61.300 -0.468 0.000 1.129 37 I CB 2.183 39.847 38.000 -0.560 0.000 1.288 37 I HN 0.366 8.423 8.210 -0.255 0.000 0.444 38 Y N 9.218 129.148 120.300 -0.617 0.000 2.425 38 Y HA 0.487 nan 4.550 nan 0.000 0.344 38 Y C -2.960 172.843 175.900 -0.162 0.000 0.969 38 Y CA -2.155 55.673 58.100 -0.453 0.000 1.052 38 Y CB 4.353 42.522 38.460 -0.484 0.000 1.215 38 Y HN 0.457 8.575 8.280 -0.270 0.000 0.451 39 A N 6.274 128.634 122.820 -0.767 0.000 2.303 39 A HA 0.620 nan 4.320 nan 0.000 0.320 39 A C -2.167 175.132 177.584 -0.476 0.000 1.192 39 A CA -2.024 49.747 52.037 -0.443 0.000 0.821 39 A CB 2.348 21.115 19.000 -0.388 0.000 1.188 39 A HN 0.688 8.280 8.150 -0.931 0.000 0.492 40 R N 2.557 123.078 120.500 0.035 0.000 2.652 40 R HA 0.438 nan 4.340 nan 0.000 0.271 40 R C 0.182 176.605 176.300 0.205 0.000 1.129 40 R CA -0.944 55.279 56.100 0.205 0.000 1.200 40 R CB 1.010 31.464 30.300 0.257 0.000 1.146 40 R HN 0.416 8.807 8.270 0.202 0.000 0.581 41 G N -2.483 106.440 108.800 0.205 0.000 2.557 41 G HA2 0.202 nan 3.960 nan 0.000 0.292 41 G HA3 0.202 nan 3.960 nan 0.000 0.292 41 G C -1.132 173.777 174.900 0.014 0.000 1.237 41 G CA -1.728 43.366 45.100 -0.011 0.000 0.978 41 G HN 0.083 8.927 8.290 0.340 -0.349 0.498 42 S N -0.266 115.421 115.700 -0.022 0.000 2.549 42 S HA -0.205 nan 4.470 nan 0.000 0.286 42 S C 0.413 175.010 174.600 -0.004 0.000 1.314 42 S CA 2.133 60.323 58.200 -0.016 0.000 1.062 42 S CB 0.254 63.453 63.200 -0.001 0.000 0.865 42 S HN 0.237 8.507 8.310 -0.067 0.000 0.498 43 T N 2.245 116.777 114.554 -0.037 0.000 6.885 43 T HA -0.337 nan 4.350 nan 0.000 0.286 43 T C 0.040 174.737 174.700 -0.005 0.000 2.119 43 T CA 1.579 63.665 62.100 -0.023 0.000 3.358 43 T CB -1.206 67.664 68.868 0.003 0.000 1.764 43 T HN 0.493 8.687 8.240 -0.076 0.000 1.202 44 E N 1.044 121.249 120.200 0.007 0.000 2.374 44 E HA 0.094 nan 4.350 nan 0.000 0.260 44 E C -0.704 175.902 176.600 0.010 0.000 1.101 44 E CA 0.023 56.447 56.400 0.039 0.000 0.907 44 E CB 1.705 31.467 29.700 0.103 0.000 1.014 44 E HN -0.717 7.582 8.360 -0.007 0.057 0.427 45 T N -3.144 111.424 114.554 0.023 0.000 2.902 45 T HA 0.158 nan 4.350 nan 0.000 0.280 45 T C 0.344 175.056 174.700 0.020 0.000 0.992 45 T CA -1.111 60.995 62.100 0.010 0.000 1.015 45 T CB 1.464 70.338 68.868 0.010 0.000 1.044 45 T HN 0.099 8.362 8.240 0.039 0.000 0.520 46 G N 1.489 110.294 108.800 0.008 0.000 2.582 46 G HA2 -0.438 nan 3.960 nan 0.000 0.288 46 G HA3 -0.438 nan 3.960 nan 0.000 0.288 46 G C -0.602 174.314 174.900 0.027 0.000 1.247 46 G CA 1.800 46.910 45.100 0.015 0.000 0.972 46 G HN 0.028 8.317 8.290 -0.002 0.000 0.557 47 N N -0.518 118.213 118.700 0.053 0.000 2.170 47 N HA 0.175 nan 4.740 nan 0.000 0.222 47 N C 0.303 175.911 175.510 0.163 0.000 1.218 47 N CA -0.283 52.819 53.050 0.086 0.000 0.889 47 N CB 1.922 40.448 38.487 0.065 0.000 1.083 47 N HN 0.018 8.427 8.380 0.049 0.000 0.520 48 L N -2.322 118.996 121.223 0.158 0.000 2.672 48 L HA 0.237 nan 4.340 nan 0.000 0.236 48 L C 0.122 177.127 176.870 0.225 0.000 1.092 48 L CA -0.072 54.903 54.840 0.226 0.000 0.887 48 L CB 0.978 43.087 42.059 0.083 0.000 1.168 48 L HN -0.007 8.285 8.230 0.104 0.000 0.502 49 G N -1.423 107.467 108.800 0.150 0.000 2.574 49 G HA2 -0.501 nan 3.960 nan 0.000 0.282 49 G HA3 -0.501 nan 3.960 nan 0.000 0.282 49 G C -0.184 174.756 174.900 0.067 0.000 1.257 49 G CA 1.183 46.362 45.100 0.131 0.000 0.956 49 G HN -0.205 8.153 8.290 0.114 0.000 0.560 50 T N -2.754 111.832 114.554 0.053 0.000 2.978 50 T HA 0.025 nan 4.350 nan 0.000 0.262 50 T C 1.233 175.861 174.700 -0.120 0.000 1.063 50 T CA 2.227 64.307 62.100 -0.033 0.000 1.140 50 T CB 0.468 69.311 68.868 -0.041 0.000 0.886 50 T HN -0.167 8.533 8.240 0.111 -0.393 0.470 51 L N -0.646 120.474 121.223 -0.172 0.000 2.298 51 L HA 0.276 nan 4.340 nan 0.000 0.209 51 L C 1.902 178.564 176.870 -0.345 0.000 1.084 51 L CA 0.952 55.597 54.840 -0.325 0.000 0.816 51 L CB -0.199 41.524 42.059 -0.560 0.000 0.967 51 L HN -0.428 7.756 8.230 -0.077 0.000 0.460 52 G N -0.255 108.297 108.800 -0.413 0.000 2.446 52 G HA2 -0.200 nan 3.960 nan 0.000 0.217 52 G HA3 -0.200 nan 3.960 nan 0.000 0.217 52 G C -1.872 172.884 174.900 -0.241 0.000 1.168 52 G CA 3.244 47.973 45.100 -0.619 0.000 0.771 52 G HN -0.310 7.849 8.290 -0.218 0.000 0.551 53 P HA -0.156 nan 4.420 nan 0.000 0.216 53 P C 2.071 179.323 177.300 -0.079 0.000 1.150 53 P CA 3.047 66.104 63.100 -0.072 0.000 0.837 53 P CB -0.251 31.418 31.700 -0.052 0.000 0.786 54 S N -1.204 114.431 115.700 -0.110 0.000 2.368 54 S HA -0.276 nan 4.470 nan 0.000 0.225 54 S C 2.189 176.731 174.600 -0.097 0.000 1.030 54 S CA 3.887 62.026 58.200 -0.102 0.000 0.999 54 S CB -0.365 62.760 63.200 -0.126 0.000 0.844 54 S HN -0.388 7.844 8.310 -0.130 0.000 0.459 55 I N 1.024 121.524 120.570 -0.118 0.000 2.252 55 I HA -0.477 nan 4.170 nan 0.000 0.245 55 I C 1.351 177.391 176.117 -0.128 0.000 1.102 55 I CA 3.662 64.892 61.300 -0.117 0.000 1.385 55 I CB -0.239 37.697 38.000 -0.107 0.000 1.064 55 I HN -0.791 7.326 8.210 -0.155 0.000 0.414 56 A N -0.308 122.470 122.820 -0.070 0.000 1.883 56 A HA -0.384 nan 4.320 nan 0.000 0.217 56 A C 2.199 179.777 177.584 -0.011 0.000 1.186 56 A CA 3.539 55.572 52.037 -0.007 0.000 0.624 56 A CB -0.949 18.084 19.000 0.056 0.000 0.822 56 A HN 0.248 8.360 8.150 -0.064 0.000 0.444 57 S N -1.856 113.830 115.700 -0.024 0.000 2.382 57 S HA -0.341 nan 4.470 nan 0.000 0.228 57 S C 2.032 176.611 174.600 -0.034 0.000 1.027 57 S CA 4.221 62.409 58.200 -0.020 0.000 0.991 57 S CB -0.515 62.669 63.200 -0.027 0.000 0.823 57 S HN 0.021 8.310 8.310 -0.034 0.000 0.469 58 N N 2.086 120.753 118.700 -0.055 0.000 2.300 58 N HA -0.131 nan 4.740 nan 0.000 0.179 58 N C 2.282 177.735 175.510 -0.094 0.000 1.016 58 N CA 2.680 55.686 53.050 -0.073 0.000 0.876 58 N CB -0.173 38.270 38.487 -0.074 0.000 0.979 58 N HN -0.803 7.523 8.380 -0.061 0.018 0.432 59 L N 0.133 121.314 121.223 -0.069 0.000 2.093 59 L HA -0.370 nan 4.340 nan 0.000 0.208 59 L C 1.693 178.596 176.870 0.056 0.000 1.085 59 L CA 3.672 58.507 54.840 -0.007 0.000 0.755 59 L CB -0.322 41.766 42.059 0.048 0.000 0.904 59 L HN 0.045 8.149 8.230 -0.074 0.081 0.435 60 E N -0.366 119.866 120.200 0.053 0.000 2.110 60 E HA -0.388 nan 4.350 nan 0.000 0.193 60 E C 3.017 179.622 176.600 0.007 0.000 0.988 60 E CA 3.192 59.633 56.400 0.069 0.000 0.804 60 E CB -0.306 29.429 29.700 0.059 0.000 0.745 60 E HN 0.043 8.423 8.360 0.033 0.000 0.458 61 S N -0.249 115.426 115.700 -0.042 0.000 2.370 61 S HA -0.282 nan 4.470 nan 0.000 0.226 61 S C 1.609 176.127 174.600 -0.136 0.000 1.033 61 S CA 3.132 61.288 58.200 -0.072 0.000 1.011 61 S CB -0.453 62.700 63.200 -0.079 0.000 0.852 61 S HN -0.097 8.190 8.310 -0.039 0.000 0.457 62 A N -0.281 122.380 122.820 -0.265 0.000 1.897 62 A HA -0.111 nan 4.320 nan 0.000 0.215 62 A C 1.564 178.844 177.584 -0.507 0.000 1.181 62 A CA 2.629 54.364 52.037 -0.503 0.000 0.620 62 A CB 0.273 18.729 19.000 -0.907 0.000 0.821 62 A HN -0.513 7.402 8.150 -0.249 0.086 0.443 63 F N -5.405 114.532 119.950 -0.022 0.000 2.682 63 F HA 0.089 nan 4.527 nan 0.000 0.308 63 F C -0.409 175.383 175.800 -0.013 0.000 1.093 63 F CA -1.261 56.727 58.000 -0.021 0.000 1.244 63 F CB 1.494 40.478 39.000 -0.025 0.000 1.052 63 F HN -0.254 7.958 8.300 -0.147 0.000 0.573 64 G N -0.326 108.545 108.800 0.119 0.000 2.716 64 G HA2 -0.300 nan 3.960 nan 0.000 0.686 64 G HA3 -0.300 nan 3.960 nan 0.000 0.686 64 G C -0.278 174.688 174.900 0.110 0.000 1.337 64 G CA -0.726 44.426 45.100 0.088 0.000 0.829 64 G HN -0.493 7.753 8.290 0.058 0.079 0.599 65 K N 0.976 121.429 120.400 0.088 0.000 2.097 65 K HA -0.279 nan 4.320 nan 0.000 0.206 65 K C 1.497 178.176 176.600 0.132 0.000 1.049 65 K CA 2.850 59.200 56.287 0.105 0.000 0.933 65 K CB 0.103 32.651 32.500 0.080 0.000 0.717 65 K HN 0.430 8.721 8.250 0.067 0.000 0.442 66 D N -3.469 116.995 120.400 0.106 0.000 2.355 66 D HA -0.013 nan 4.640 nan 0.000 0.218 66 D C 0.524 176.848 176.300 0.040 0.000 1.004 66 D CA 1.144 55.209 54.000 0.108 0.000 0.880 66 D CB -0.433 40.414 40.800 0.079 0.000 0.911 66 D HN 0.059 8.480 8.370 0.085 0.000 0.528 67 G N -2.625 106.203 108.800 0.047 0.000 2.603 67 G HA2 0.018 nan 3.960 nan 0.000 0.214 67 G HA3 0.018 nan 3.960 nan 0.000 0.214 67 G C -2.006 172.847 174.900 -0.079 0.000 1.140 67 G CA 0.434 45.531 45.100 -0.004 0.000 0.800 67 G HN -0.350 7.793 8.290 0.092 0.202 0.533 68 V N -1.835 118.093 119.914 0.023 0.000 2.760 68 V HA 0.603 nan 4.120 nan 0.000 0.309 68 V C -1.921 174.310 176.094 0.229 0.000 1.077 68 V CA -1.928 60.391 62.300 0.031 0.000 0.910 68 V CB 2.411 34.313 31.823 0.132 0.000 1.008 68 V HN -0.842 7.412 8.190 0.106 0.000 0.424 69 W N 7.313 128.642 121.300 0.049 0.000 2.478 69 W HA 0.400 nan 4.660 nan 0.000 0.318 69 W C -1.115 175.468 176.519 0.106 0.000 1.062 69 W CA -3.868 53.512 57.345 0.059 0.000 1.210 69 W CB 1.996 31.475 29.460 0.032 0.000 1.325 69 W HN 0.504 8.786 8.180 0.171 0.000 0.496 70 I N 3.892 124.646 120.570 0.307 0.000 2.336 70 I HA 0.487 nan 4.170 nan 0.000 0.292 70 I C -1.820 174.381 176.117 0.139 0.000 0.991 70 I CA -2.116 59.346 61.300 0.270 0.000 1.227 70 I CB 0.137 38.278 38.000 0.234 0.000 1.366 70 I HN 0.510 9.244 8.210 0.262 -0.367 0.466 71 Q N 7.952 127.800 119.800 0.080 0.000 2.290 71 Q HA 0.555 nan 4.340 nan 0.000 0.269 71 Q C -1.609 174.370 176.000 -0.035 0.000 1.016 71 Q CA -1.982 53.818 55.803 -0.005 0.000 0.754 71 Q CB 3.596 32.310 28.738 -0.039 0.000 1.247 71 Q HN 0.697 9.012 8.270 0.076 0.000 0.451 72 G N 3.319 112.125 108.800 0.009 0.000 2.477 72 G HA2 0.537 nan 3.960 nan 0.000 0.304 72 G HA3 0.537 nan 3.960 nan 0.000 0.304 72 G C -1.796 173.107 174.900 0.005 0.000 1.175 72 G CA -1.511 43.617 45.100 0.047 0.000 0.907 72 G HN 0.124 8.421 8.290 0.011 0.000 0.509 73 V N 1.599 121.527 119.914 0.023 0.000 2.353 73 V HA 0.167 nan 4.120 nan 0.000 0.264 73 V C -0.526 175.650 176.094 0.136 0.000 1.049 73 V CA 0.205 62.521 62.300 0.028 0.000 0.896 73 V CB -1.124 30.676 31.823 -0.038 0.000 1.025 73 V HN -0.131 8.087 8.190 0.047 0.000 0.475 74 G N 4.741 113.587 108.800 0.076 0.000 3.310 74 G HA2 0.310 nan 3.960 nan 0.000 0.176 74 G HA3 0.310 nan 3.960 nan 0.000 0.176 74 G C -0.513 174.425 174.900 0.063 0.000 1.307 74 G CA -0.606 44.532 45.100 0.063 0.000 0.935 74 G HN -0.283 8.028 8.290 0.034 0.000 0.628 75 G N 1.369 110.186 108.800 0.028 0.000 2.629 75 G HA2 -0.416 nan 3.960 nan 0.000 0.313 75 G HA3 -0.416 nan 3.960 nan 0.000 0.313 75 G C 1.229 176.150 174.900 0.035 0.000 1.217 75 G CA 1.038 46.152 45.100 0.024 0.000 0.994 75 G HN -0.109 8.190 8.290 0.014 0.000 0.549 76 A N 4.321 127.171 122.820 0.050 0.000 2.119 76 A HA -0.054 nan 4.320 nan 0.000 0.217 76 A C -0.228 177.422 177.584 0.111 0.000 1.153 76 A CA 1.034 53.106 52.037 0.059 0.000 0.692 76 A CB 0.368 19.399 19.000 0.052 0.000 0.799 76 A HN -0.306 8.155 8.150 0.048 -0.283 0.458 77 Y N 0.317 120.607 120.300 -0.017 0.000 2.585 77 Y HA -0.067 nan 4.550 nan 0.000 0.354 77 Y C -0.699 175.193 175.900 -0.013 0.000 1.024 77 Y CA -1.815 56.274 58.100 -0.018 0.000 1.321 77 Y CB -0.054 38.389 38.460 -0.028 0.000 1.151 77 Y HN -0.290 8.061 8.280 0.191 0.043 0.525 78 R N 7.948 128.327 120.500 -0.202 0.000 2.300 78 R HA -0.029 nan 4.340 nan 0.000 0.199 78 R C -1.014 175.043 176.300 -0.406 0.000 0.920 78 R CA -1.480 54.468 56.100 -0.254 0.000 1.046 78 R CB -0.485 29.751 30.300 -0.106 0.000 0.984 78 R HN -0.153 8.106 8.270 -0.020 0.000 0.493 79 A N -1.021 121.356 122.820 -0.738 0.000 2.687 79 A HA -0.252 nan 4.320 nan 0.000 0.299 79 A C -0.646 176.823 177.584 -0.192 0.000 1.497 79 A CA 0.542 52.229 52.037 -0.584 0.000 0.751 79 A CB -1.463 17.164 19.000 -0.621 0.000 1.048 79 A HN 0.061 7.650 8.150 -0.853 0.049 0.464 80 T N 0.823 115.317 114.554 -0.101 0.000 2.814 80 T HA 0.033 nan 4.350 nan 0.000 0.297 80 T C 1.124 175.816 174.700 -0.012 0.000 0.956 80 T CA 0.316 62.389 62.100 -0.044 0.000 1.123 80 T CB 0.503 69.357 68.868 -0.023 0.000 0.902 80 T HN -0.070 8.119 8.240 -0.085 0.000 0.528 81 L N 7.862 129.077 121.223 -0.013 0.000 2.043 81 L HA -0.236 nan 4.340 nan 0.000 0.212 81 L C 1.605 178.476 176.870 0.001 0.000 1.075 81 L CA 3.230 58.069 54.840 -0.002 0.000 0.752 81 L CB -0.362 41.696 42.059 -0.003 0.000 0.891 81 L HN 0.606 8.824 8.230 -0.020 0.000 0.432 82 G N -4.422 104.378 108.800 -0.000 0.000 2.448 82 G HA2 -0.311 nan 3.960 nan 0.000 0.219 82 G HA3 -0.311 nan 3.960 nan 0.000 0.219 82 G C 1.233 176.137 174.900 0.006 0.000 1.127 82 G CA 1.883 46.983 45.100 0.001 0.000 0.766 82 G HN 0.297 8.574 8.290 -0.003 0.011 0.552 83 D N 1.549 121.958 120.400 0.016 0.000 2.378 83 D HA -0.072 nan 4.640 nan 0.000 0.222 83 D C 2.147 178.462 176.300 0.024 0.000 0.980 83 D CA 1.922 55.938 54.000 0.026 0.000 0.907 83 D CB -0.622 40.208 40.800 0.050 0.000 0.899 83 D HN -0.384 7.855 8.370 0.017 0.141 0.527 84 N N 0.141 118.851 118.700 0.016 0.000 2.364 84 N HA -0.268 nan 4.740 nan 0.000 0.183 84 N C 0.321 175.827 175.510 -0.005 0.000 1.022 84 N CA 2.676 55.730 53.050 0.005 0.000 0.883 84 N CB -0.165 38.316 38.487 -0.009 0.000 0.965 84 N HN -0.240 8.096 8.380 0.014 0.052 0.438 85 A N -3.013 119.804 122.820 -0.005 0.000 2.218 85 A HA 0.046 nan 4.320 nan 0.000 0.209 85 A C 0.244 177.824 177.584 -0.006 0.000 1.168 85 A CA -0.148 51.883 52.037 -0.009 0.000 0.804 85 A CB 0.489 19.484 19.000 -0.008 0.000 0.834 85 A HN -0.661 7.445 8.150 -0.001 0.043 0.482 86 L N -0.715 120.508 121.223 -0.001 0.000 2.464 86 L HA 0.098 nan 4.340 nan 0.000 0.264 86 L C -0.542 176.325 176.870 -0.004 0.000 1.199 86 L CA -1.703 53.137 54.840 0.000 0.000 0.818 86 L CB -0.753 41.310 42.059 0.007 0.000 1.102 86 L HN -0.606 7.457 8.230 0.004 0.170 0.473 87 P HA -0.287 nan 4.420 nan 0.000 0.217 87 P C 0.341 177.635 177.300 -0.010 0.000 1.158 87 P CA 2.706 65.801 63.100 -0.008 0.000 0.887 87 P CB -0.018 31.678 31.700 -0.006 0.000 0.792 88 R N -6.468 114.028 120.500 -0.007 0.000 2.359 88 R HA 0.091 nan 4.340 nan 0.000 0.231 88 R C 0.368 176.665 176.300 -0.005 0.000 0.913 88 R CA -0.431 55.665 56.100 -0.006 0.000 1.075 88 R CB 0.094 30.391 30.300 -0.006 0.000 1.087 88 R HN 0.047 8.314 8.270 -0.004 0.000 0.515 89 G N -2.107 106.690 108.800 -0.005 0.000 2.159 89 G HA2 -0.253 nan 3.960 nan 0.000 0.256 89 G HA3 -0.253 nan 3.960 nan 0.000 0.256 89 G C -1.835 173.072 174.900 0.012 0.000 0.977 89 G CA 0.252 45.352 45.100 -0.001 0.000 0.652 89 G HN 0.049 8.142 8.290 -0.006 0.193 0.531 90 T N -3.032 111.529 114.554 0.012 0.000 2.693 90 T HA 0.176 nan 4.350 nan 0.000 0.304 90 T C -1.876 172.839 174.700 0.025 0.000 1.471 90 T CA -1.174 60.944 62.100 0.030 0.000 0.993 90 T CB 1.951 70.817 68.868 -0.004 0.000 1.554 90 T HN -0.891 7.304 8.240 0.006 0.048 0.496 91 S N -0.193 115.534 115.700 0.045 0.000 2.632 91 S HA 0.294 nan 4.470 nan 0.000 0.271 91 S C 1.482 176.093 174.600 0.019 0.000 1.260 91 S CA -0.533 57.688 58.200 0.035 0.000 1.010 91 S CB 1.281 64.513 63.200 0.053 0.000 0.965 91 S HN 0.427 8.783 8.310 0.078 0.000 0.534 92 S N 2.579 118.288 115.700 0.014 0.000 2.382 92 S HA -0.250 nan 4.470 nan 0.000 0.228 92 S C 1.740 176.346 174.600 0.011 0.000 1.027 92 S CA 3.412 61.617 58.200 0.007 0.000 0.991 92 S CB -0.403 62.801 63.200 0.007 0.000 0.823 92 S HN 0.478 8.798 8.310 0.016 0.000 0.469 93 A N 1.078 123.911 122.820 0.022 0.000 1.902 93 A HA -0.142 nan 4.320 nan 0.000 0.217 93 A C 1.707 179.312 177.584 0.035 0.000 1.181 93 A CA 2.658 54.712 52.037 0.028 0.000 0.623 93 A CB -1.005 18.017 19.000 0.036 0.000 0.818 93 A HN 0.072 8.237 8.150 0.025 0.000 0.443 94 A N -1.603 121.246 122.820 0.048 0.000 1.930 94 A HA -0.269 nan 4.320 nan 0.000 0.217 94 A C 1.959 179.506 177.584 -0.061 0.000 1.175 94 A CA 2.776 54.828 52.037 0.025 0.000 0.627 94 A CB -0.685 18.336 19.000 0.035 0.000 0.815 94 A HN -0.498 7.688 8.150 0.061 0.000 0.443 95 I N -1.254 119.287 120.570 -0.049 0.000 2.226 95 I HA -0.583 nan 4.170 nan 0.000 0.245 95 I C 1.741 177.849 176.117 -0.014 0.000 1.100 95 I CA 4.066 65.338 61.300 -0.045 0.000 1.374 95 I CB -0.250 37.732 38.000 -0.030 0.000 1.057 95 I HN -0.534 7.659 8.210 -0.029 0.000 0.413 96 R N -0.708 119.791 120.500 -0.002 0.000 2.120 96 R HA -0.419 nan 4.340 nan 0.000 0.234 96 R C 1.948 178.255 176.300 0.011 0.000 1.123 96 R CA 3.812 59.918 56.100 0.009 0.000 0.975 96 R CB -0.351 29.955 30.300 0.011 0.000 0.866 96 R HN -0.100 8.169 8.270 -0.002 0.000 0.446 97 E N -0.116 120.087 120.200 0.005 0.000 2.072 97 E HA -0.274 nan 4.350 nan 0.000 0.191 97 E C 2.099 178.689 176.600 -0.017 0.000 0.985 97 E CA 2.710 59.111 56.400 0.002 0.000 0.801 97 E CB -0.478 29.233 29.700 0.020 0.000 0.750 97 E HN -0.485 7.758 8.360 0.003 0.119 0.452 98 M N 0.176 119.757 119.600 -0.033 0.000 2.254 98 M HA -0.224 nan 4.480 nan 0.000 0.265 98 M C 1.813 178.158 176.300 0.075 0.000 1.066 98 M CA 3.539 58.814 55.300 -0.043 0.000 1.123 98 M CB 0.225 32.793 32.600 -0.053 0.000 1.388 98 M HN -0.526 7.738 8.290 -0.043 0.000 0.425 99 L N -1.259 120.028 121.223 0.107 0.000 2.042 99 L HA -0.298 nan 4.340 nan 0.000 0.210 99 L C 1.741 178.682 176.870 0.118 0.000 1.076 99 L CA 3.734 58.666 54.840 0.153 0.000 0.749 99 L CB -0.695 41.409 42.059 0.075 0.000 0.893 99 L HN 0.390 8.656 8.230 0.060 0.000 0.432 100 G N -1.980 106.852 108.800 0.053 0.000 2.432 100 G HA2 -0.352 nan 3.960 nan 0.000 0.219 100 G HA3 -0.352 nan 3.960 nan 0.000 0.219 100 G C 1.304 176.213 174.900 0.016 0.000 1.135 100 G CA 2.179 47.299 45.100 0.033 0.000 0.767 100 G HN -0.190 8.042 8.290 0.037 0.080 0.550 101 L N 1.219 122.420 121.223 -0.035 0.000 2.072 101 L HA -0.309 nan 4.340 nan 0.000 0.205 101 L C 2.000 178.805 176.870 -0.108 0.000 1.079 101 L CA 2.700 57.475 54.840 -0.110 0.000 0.752 101 L CB -0.180 41.745 42.059 -0.223 0.000 0.906 101 L HN -0.578 7.531 8.230 -0.041 0.096 0.436 102 F N -0.808 119.137 119.950 -0.007 0.000 2.134 102 F HA -0.475 nan 4.527 nan 0.000 0.299 102 F C 2.371 178.177 175.800 0.010 0.000 1.097 102 F CA 4.542 62.541 58.000 -0.001 0.000 1.264 102 F CB -0.689 38.301 39.000 -0.016 0.000 1.001 102 F HN -0.242 8.051 8.300 -0.013 0.000 0.479 103 Q N -1.538 118.373 119.800 0.184 0.000 2.084 103 Q HA -0.431 nan 4.340 nan 0.000 0.202 103 Q C 2.575 178.625 176.000 0.083 0.000 0.978 103 Q CA 3.675 59.544 55.803 0.111 0.000 0.844 103 Q CB -0.270 28.514 28.738 0.078 0.000 0.898 103 Q HN 0.260 8.641 8.270 0.185 0.000 0.426 104 Q N -0.552 119.285 119.800 0.062 0.000 2.135 104 Q HA -0.356 nan 4.340 nan 0.000 0.204 104 Q C 2.379 178.426 176.000 0.078 0.000 0.981 104 Q CA 2.990 58.825 55.803 0.053 0.000 0.856 104 Q CB -0.258 28.496 28.738 0.027 0.000 0.902 104 Q HN -0.079 8.222 8.270 0.052 0.000 0.425 105 A N -0.471 122.402 122.820 0.088 0.000 1.873 105 A HA -0.341 nan 4.320 nan 0.000 0.215 105 A C 1.972 179.620 177.584 0.106 0.000 1.186 105 A CA 3.140 55.246 52.037 0.115 0.000 0.616 105 A CB -0.822 18.246 19.000 0.114 0.000 0.823 105 A HN 0.286 8.479 8.150 0.070 0.000 0.442 106 N N -3.510 115.254 118.700 0.107 0.000 2.166 106 N HA -0.256 nan 4.740 nan 0.000 0.186 106 N C 2.087 177.634 175.510 0.062 0.000 1.019 106 N CA 2.865 55.964 53.050 0.082 0.000 0.856 106 N CB 0.271 38.809 38.487 0.084 0.000 0.993 106 N HN -0.190 8.266 8.380 0.127 0.000 0.426 107 T N 1.206 115.798 114.554 0.063 0.000 2.809 107 T HA -0.104 nan 4.350 nan 0.000 0.260 107 T C 1.209 175.944 174.700 0.059 0.000 1.039 107 T CA 3.182 65.314 62.100 0.053 0.000 1.141 107 T CB 0.028 68.925 68.868 0.048 0.000 0.869 107 T HN -0.215 8.067 8.240 0.071 0.000 0.437 108 K N -0.435 120.013 120.400 0.080 0.000 2.025 108 K HA -0.087 nan 4.320 nan 0.000 0.207 108 K C 0.317 176.974 176.600 0.094 0.000 1.049 108 K CA 2.555 58.905 56.287 0.105 0.000 0.933 108 K CB 1.127 33.726 32.500 0.165 0.000 0.714 108 K HN -0.056 8.139 8.250 0.086 0.107 0.438 109 c N -0.668 117.976 118.600 0.074 0.000 3.188 109 c HA 0.550 nan 4.570 nan 0.000 0.230 109 c C -1.546 172.545 174.090 0.002 0.000 1.239 109 c CA -2.516 53.821 56.329 0.012 0.000 1.494 109 c CB -1.889 40.589 42.510 -0.053 0.000 1.798 109 c HN 0.097 8.378 8.230 0.086 0.000 0.458 110 P HA -0.128 nan 4.420 nan 0.000 0.222 110 P C -0.362 176.933 177.300 -0.007 0.000 1.147 110 P CA 2.103 65.208 63.100 0.009 0.000 0.790 110 P CB -0.061 31.645 31.700 0.011 0.000 0.780 111 D N -2.567 117.816 120.400 -0.028 0.000 2.349 111 D HA 0.024 nan 4.640 nan 0.000 0.214 111 D C -1.067 175.197 176.300 -0.060 0.000 1.063 111 D CA -0.314 53.663 54.000 -0.039 0.000 0.847 111 D CB -0.704 40.070 40.800 -0.044 0.000 0.933 111 D HN 0.148 8.455 8.370 -0.035 0.043 0.513 112 A N 0.093 122.872 122.820 -0.068 0.000 2.371 112 A HA 0.261 nan 4.320 nan 0.000 0.257 112 A C -0.363 177.186 177.584 -0.058 0.000 1.089 112 A CA 0.047 52.025 52.037 -0.098 0.000 0.794 112 A CB 0.748 19.675 19.000 -0.122 0.000 1.029 112 A HN -0.590 7.467 8.150 -0.052 0.061 0.488 113 T N 3.347 117.852 114.554 -0.082 0.000 2.817 113 T HA 0.388 nan 4.350 nan 0.000 0.293 113 T C -0.501 174.193 174.700 -0.011 0.000 0.964 113 T CA 1.037 63.108 62.100 -0.048 0.000 1.085 113 T CB 0.160 68.977 68.868 -0.085 0.000 0.921 113 T HN 0.085 8.248 8.240 -0.128 0.000 0.502 114 L N 5.075 126.335 121.223 0.062 0.000 2.344 114 L HA 1.025 nan 4.340 nan 0.000 0.272 114 L C -1.358 175.618 176.870 0.177 0.000 1.035 114 L CA -1.103 53.820 54.840 0.138 0.000 0.807 114 L CB 1.691 43.885 42.059 0.224 0.000 1.237 114 L HN 0.051 8.320 8.230 0.065 0.000 0.442 115 I N -6.155 114.572 120.570 0.262 0.000 2.994 115 I HA 0.948 nan 4.170 nan 0.000 0.306 115 I C -2.324 174.070 176.117 0.462 0.000 1.195 115 I CA -1.689 59.818 61.300 0.346 0.000 1.001 115 I CB 3.924 42.124 38.000 0.334 0.000 1.244 115 I HN 0.424 8.799 8.210 0.276 0.000 0.437 116 A N -0.256 122.831 122.820 0.445 0.000 2.593 116 A HA 0.956 nan 4.320 nan 0.000 0.290 116 A C -2.217 175.584 177.584 0.362 0.000 1.126 116 A CA -1.423 50.776 52.037 0.270 0.000 0.695 116 A CB 3.601 22.732 19.000 0.219 0.000 1.290 116 A HN 0.287 8.690 8.150 0.422 0.000 0.414 117 G N -3.531 105.378 108.800 0.181 0.000 2.559 117 G HA2 0.678 nan 3.960 nan 0.000 0.291 117 G HA3 0.678 nan 3.960 nan 0.000 0.291 117 G C -2.729 172.162 174.900 -0.015 0.000 1.424 117 G CA 0.127 45.401 45.100 0.291 0.000 0.786 117 G HN -0.148 8.112 8.290 -0.049 0.000 0.485 118 G N -3.074 105.744 108.800 0.030 0.000 2.667 118 G HA2 0.592 nan 3.960 nan 0.000 0.294 118 G HA3 0.592 nan 3.960 nan 0.000 0.294 118 G C -3.560 171.465 174.900 0.207 0.000 1.467 118 G CA 0.327 45.307 45.100 -0.200 0.000 0.852 118 G HN -0.151 8.262 8.290 0.205 0.000 0.521 119 Y N 2.736 123.045 120.300 0.016 0.000 2.376 119 Y HA 0.728 nan 4.550 nan 0.000 0.340 119 Y C -1.138 174.833 175.900 0.119 0.000 0.965 119 Y CA -3.251 54.940 58.100 0.150 0.000 1.078 119 Y CB 2.764 41.302 38.460 0.129 0.000 1.193 119 Y HN -0.125 8.149 8.280 -0.010 0.000 0.452 120 S N 6.164 121.769 115.700 -0.158 0.000 4.114 120 S HA -0.562 nan 4.470 nan 0.000 0.618 120 S C 0.819 175.406 174.600 -0.021 0.000 1.937 120 S CA 2.814 60.913 58.200 -0.168 0.000 4.228 120 S CB -0.747 62.069 63.200 -0.640 0.000 0.216 120 S HN 0.610 9.000 8.310 0.133 0.000 0.528 121 Q N 4.432 124.219 119.800 -0.020 0.000 2.181 121 Q HA -0.229 nan 4.340 nan 0.000 0.205 121 Q C 1.834 177.854 176.000 0.033 0.000 0.980 121 Q CA 2.780 58.612 55.803 0.049 0.000 0.862 121 Q CB -0.335 28.470 28.738 0.112 0.000 0.905 121 Q HN 0.479 8.711 8.270 -0.064 0.000 0.429 122 G N -2.803 106.013 108.800 0.027 0.000 2.448 122 G HA2 -0.261 nan 3.960 nan 0.000 0.219 122 G HA3 -0.261 nan 3.960 nan 0.000 0.219 122 G C 0.270 175.106 174.900 -0.106 0.000 1.127 122 G CA 1.457 46.504 45.100 -0.088 0.000 0.766 122 G HN 0.107 8.408 8.290 0.035 0.009 0.552 123 A N 1.772 124.591 122.820 -0.001 0.000 1.929 123 A HA -0.104 nan 4.320 nan 0.000 0.216 123 A C 1.680 179.314 177.584 0.083 0.000 1.176 123 A CA 2.695 54.747 52.037 0.025 0.000 0.628 123 A CB -0.718 18.366 19.000 0.140 0.000 0.816 123 A HN -0.351 7.585 8.150 0.032 0.234 0.444 124 A N -0.660 122.247 122.820 0.146 0.000 1.902 124 A HA -0.239 nan 4.320 nan 0.000 0.217 124 A C 1.684 179.281 177.584 0.022 0.000 1.181 124 A CA 2.904 55.025 52.037 0.140 0.000 0.623 124 A CB -0.690 18.352 19.000 0.070 0.000 0.818 124 A HN -0.523 7.702 8.150 0.126 0.000 0.443 125 L N -0.945 120.235 121.223 -0.072 0.000 2.017 125 L HA -0.366 nan 4.340 nan 0.000 0.208 125 L C 1.614 178.409 176.870 -0.125 0.000 1.073 125 L CA 2.784 57.529 54.840 -0.158 0.000 0.745 125 L CB -0.775 41.061 42.059 -0.372 0.000 0.894 125 L HN 0.151 8.336 8.230 -0.076 0.000 0.432 126 A N -1.729 121.015 122.820 -0.127 0.000 1.902 126 A HA -0.407 nan 4.320 nan 0.000 0.217 126 A C 1.835 179.358 177.584 -0.102 0.000 1.181 126 A CA 3.227 55.203 52.037 -0.101 0.000 0.623 126 A CB -1.068 17.858 19.000 -0.123 0.000 0.818 126 A HN 0.112 8.175 8.150 -0.145 0.000 0.443 127 A N -2.299 120.473 122.820 -0.079 0.000 1.898 127 A HA -0.282 nan 4.320 nan 0.000 0.216 127 A C 1.928 179.496 177.584 -0.027 0.000 1.181 127 A CA 2.837 54.846 52.037 -0.047 0.000 0.620 127 A CB -0.634 18.434 19.000 0.113 0.000 0.819 127 A HN -0.046 8.070 8.150 -0.056 0.000 0.442 128 A N -2.086 120.725 122.820 -0.014 0.000 1.898 128 A HA -0.287 nan 4.320 nan 0.000 0.216 128 A C 1.519 179.078 177.584 -0.042 0.000 1.181 128 A CA 3.046 55.071 52.037 -0.020 0.000 0.620 128 A CB -0.647 18.342 19.000 -0.020 0.000 0.819 128 A HN 0.064 8.211 8.150 -0.005 0.000 0.442 129 C N -1.258 118.011 119.300 -0.051 0.000 2.432 129 C HA -0.339 nan 4.460 nan 0.000 0.277 129 C C 1.825 176.745 174.990 -0.116 0.000 1.249 129 C CA 3.653 62.644 59.018 -0.045 0.000 1.725 129 C CB -1.340 26.413 27.740 0.023 0.000 2.028 129 C HN 0.013 8.210 8.230 -0.054 0.000 0.477 130 I N -0.202 120.263 120.570 -0.175 0.000 2.315 130 I HA -0.573 nan 4.170 nan 0.000 0.248 130 I C 1.548 177.567 176.117 -0.164 0.000 1.117 130 I CA 4.079 65.213 61.300 -0.277 0.000 1.404 130 I CB -0.225 37.537 38.000 -0.397 0.000 1.071 130 I HN 0.021 8.145 8.210 -0.145 0.000 0.419 131 E N -0.243 119.899 120.200 -0.096 0.000 2.118 131 E HA -0.402 nan 4.350 nan 0.000 0.195 131 E C 1.836 178.410 176.600 -0.044 0.000 0.992 131 E CA 3.460 59.834 56.400 -0.043 0.000 0.804 131 E CB -0.211 29.479 29.700 -0.017 0.000 0.741 131 E HN -0.245 8.059 8.360 -0.092 0.000 0.458 132 D N -1.600 118.768 120.400 -0.055 0.000 2.348 132 D HA -0.087 nan 4.640 nan 0.000 0.211 132 D C 0.587 176.855 176.300 -0.054 0.000 0.998 132 D CA 0.714 54.689 54.000 -0.042 0.000 0.873 132 D CB 0.177 40.958 40.800 -0.031 0.000 0.925 132 D HN -0.654 7.559 8.370 -0.065 0.118 0.524 133 L N 0.693 121.859 121.223 -0.094 0.000 2.483 133 L HA -0.127 nan 4.340 nan 0.000 0.276 133 L C -0.451 176.375 176.870 -0.074 0.000 1.213 133 L CA -0.407 54.365 54.840 -0.113 0.000 0.843 133 L CB 0.804 42.723 42.059 -0.234 0.000 1.107 133 L HN -0.670 7.335 8.230 -0.119 0.154 0.487 134 D N 0.627 120.994 120.400 -0.055 0.000 2.488 134 D HA -0.125 nan 4.640 nan 0.000 0.238 134 D C 0.976 177.252 176.300 -0.040 0.000 1.138 134 D CA 0.883 54.862 54.000 -0.035 0.000 0.873 134 D CB 1.127 41.914 40.800 -0.020 0.000 1.183 134 D HN 0.009 8.348 8.370 -0.051 0.000 0.458 135 S N 6.576 122.262 115.700 -0.024 0.000 2.400 135 S HA -0.299 nan 4.470 nan 0.000 0.232 135 S C 1.408 176.000 174.600 -0.014 0.000 1.025 135 S CA 3.200 61.390 58.200 -0.016 0.000 0.993 135 S CB -0.081 63.115 63.200 -0.007 0.000 0.808 135 S HN 0.241 8.540 8.310 -0.018 0.000 0.478 136 A N 1.151 123.964 122.820 -0.012 0.000 1.972 136 A HA -0.181 nan 4.320 nan 0.000 0.219 136 A C 1.170 178.750 177.584 -0.006 0.000 1.169 136 A CA 2.535 54.568 52.037 -0.006 0.000 0.635 136 A CB -0.506 18.493 19.000 -0.001 0.000 0.810 136 A HN -0.428 7.974 8.150 -0.012 -0.259 0.446 137 I N -3.375 117.182 120.570 -0.021 0.000 2.429 137 I HA -0.203 nan 4.170 nan 0.000 0.247 137 I C 2.145 178.218 176.117 -0.074 0.000 1.099 137 I CA 2.406 63.689 61.300 -0.028 0.000 1.422 137 I CB 0.314 38.294 38.000 -0.034 0.000 1.112 137 I HN -0.663 7.514 8.210 -0.030 0.015 0.430 138 R N 1.061 121.495 120.500 -0.109 0.000 2.103 138 R HA -0.426 nan 4.340 nan 0.000 0.242 138 R C 2.207 178.526 176.300 0.032 0.000 1.142 138 R CA 3.903 59.941 56.100 -0.104 0.000 0.960 138 R CB -0.199 30.063 30.300 -0.064 0.000 0.858 138 R HN 0.239 8.449 8.270 -0.099 0.000 0.439 139 D N -1.817 118.601 120.400 0.029 0.000 2.371 139 D HA -0.056 nan 4.640 nan 0.000 0.221 139 D C 1.305 177.630 176.300 0.041 0.000 0.986 139 D CA 2.281 56.305 54.000 0.040 0.000 0.899 139 D CB -0.707 40.099 40.800 0.010 0.000 0.902 139 D HN 0.069 8.433 8.370 0.004 0.009 0.530 140 K N -1.120 119.303 120.400 0.039 0.000 2.459 140 K HA -0.055 nan 4.320 nan 0.000 0.193 140 K C -0.216 176.434 176.600 0.084 0.000 1.030 140 K CA 0.549 56.865 56.287 0.048 0.000 1.026 140 K CB 0.529 33.057 32.500 0.046 0.000 0.809 140 K HN -0.316 7.765 8.250 0.023 0.183 0.504 141 I N 0.620 121.264 120.570 0.124 0.000 2.308 141 I HA -0.103 nan 4.170 nan 0.000 0.293 141 I C -0.188 176.063 176.117 0.224 0.000 1.078 141 I CA -0.227 61.184 61.300 0.186 0.000 1.292 141 I CB -0.561 37.531 38.000 0.153 0.000 1.423 141 I HN -0.313 7.805 8.210 0.122 0.166 0.493 142 A N 8.589 131.495 122.820 0.144 0.000 2.066 142 A HA -0.059 nan 4.320 nan 0.000 0.218 142 A C -0.687 176.956 177.584 0.098 0.000 1.157 142 A CA 1.449 53.534 52.037 0.080 0.000 0.670 142 A CB 0.430 19.443 19.000 0.021 0.000 0.804 142 A HN 0.630 8.855 8.150 0.125 0.000 0.453 143 G N -5.526 103.398 108.800 0.208 0.000 2.702 143 G HA2 0.098 nan 3.960 nan 0.000 0.296 143 G HA3 0.098 nan 3.960 nan 0.000 0.296 143 G C -2.653 172.479 174.900 0.386 0.000 1.463 143 G CA -0.087 45.178 45.100 0.275 0.000 0.890 143 G HN -0.814 7.589 8.290 0.243 0.033 0.534 144 T N 2.938 117.767 114.554 0.459 0.000 2.916 144 T HA 0.763 nan 4.350 nan 0.000 0.298 144 T C -1.478 173.358 174.700 0.226 0.000 1.031 144 T CA -0.413 61.858 62.100 0.284 0.000 0.993 144 T CB 2.827 71.732 68.868 0.062 0.000 1.045 144 T HN 0.292 8.883 8.240 0.585 0.000 0.454 145 V N 1.007 121.028 119.914 0.178 0.000 2.513 145 V HA 1.108 nan 4.120 nan 0.000 0.299 145 V C -2.076 173.930 176.094 -0.147 0.000 1.035 145 V CA -2.729 59.563 62.300 -0.013 0.000 0.889 145 V CB 1.341 33.191 31.823 0.045 0.000 0.988 145 V HN 0.411 8.761 8.190 0.268 0.000 0.440 146 L N 3.214 124.262 121.223 -0.291 0.000 2.356 146 L HA 0.809 nan 4.340 nan 0.000 0.277 146 L C -1.300 175.447 176.870 -0.204 0.000 0.996 146 L CA -1.192 53.504 54.840 -0.241 0.000 0.822 146 L CB 2.845 44.640 42.059 -0.439 0.000 1.256 146 L HN 0.413 8.450 8.230 -0.322 0.000 0.413 147 F N 0.612 120.600 119.950 0.064 0.000 2.469 147 F HA 0.556 nan 4.527 nan 0.000 0.332 147 F C 0.470 176.183 175.800 -0.144 0.000 1.103 147 F CA -1.582 56.315 58.000 -0.171 0.000 0.979 147 F CB 1.540 40.332 39.000 -0.346 0.000 1.137 147 F HN 0.707 9.224 8.300 0.362 0.000 0.463 148 G N 2.958 111.682 108.800 -0.126 0.000 2.366 148 G HA2 -0.541 nan 3.960 nan 0.000 0.299 148 G HA3 -0.541 nan 3.960 nan 0.000 0.299 148 G C -1.076 174.036 174.900 0.353 0.000 1.020 148 G CA 0.649 45.921 45.100 0.287 0.000 1.026 148 G HN 0.650 8.758 8.290 -0.303 0.000 0.512 149 Y N 1.237 121.613 120.300 0.126 0.000 2.650 149 Y HA -0.134 nan 4.550 nan 0.000 0.342 149 Y C 0.254 176.195 175.900 0.068 0.000 1.110 149 Y CA -2.128 56.017 58.100 0.075 0.000 1.438 149 Y CB 0.116 38.597 38.460 0.036 0.000 1.181 149 Y HN -0.752 7.740 8.280 0.353 0.000 0.526 150 T N 4.118 118.722 114.554 0.084 0.000 3.035 150 T HA -0.169 nan 4.350 nan 0.000 0.268 150 T C 0.135 174.695 174.700 -0.233 0.000 1.109 150 T CA 1.663 63.728 62.100 -0.058 0.000 1.119 150 T CB -0.405 68.454 68.868 -0.015 0.000 0.900 150 T HN 0.117 8.484 8.240 0.212 0.000 0.503 151 K N -1.736 118.335 120.400 -0.548 0.000 2.498 151 K HA 0.242 nan 4.320 nan 0.000 0.207 151 K C -0.143 175.921 176.600 -0.894 0.000 1.033 151 K CA -1.304 54.618 56.287 -0.608 0.000 1.138 151 K CB -1.023 31.230 32.500 -0.412 0.000 0.860 151 K HN -0.348 7.497 8.250 -0.631 0.027 0.490 152 N N 1.536 119.711 118.700 -0.875 0.000 2.069 152 N HA -0.327 nan 4.740 nan 0.000 0.191 152 N C 0.955 176.349 175.510 -0.194 0.000 1.031 152 N CA 4.084 56.858 53.050 -0.458 0.000 0.852 152 N CB -0.014 38.410 38.487 -0.105 0.000 1.018 152 N HN -0.400 7.512 8.380 -0.659 0.073 0.423 153 L N -1.205 119.928 121.223 -0.150 0.000 2.044 153 L HA -0.275 nan 4.340 nan 0.000 0.205 153 L C 1.680 178.501 176.870 -0.082 0.000 1.075 153 L CA 3.559 58.350 54.840 -0.080 0.000 0.747 153 L CB -0.387 41.638 42.059 -0.058 0.000 0.903 153 L HN 0.136 8.268 8.230 -0.163 0.000 0.435 154 Q N -1.502 118.230 119.800 -0.113 0.000 2.170 154 Q HA -0.325 nan 4.340 nan 0.000 0.203 154 Q C 1.298 177.260 176.000 -0.064 0.000 0.976 154 Q CA 3.132 58.886 55.803 -0.083 0.000 0.858 154 Q CB -0.384 28.298 28.738 -0.093 0.000 0.907 154 Q HN 0.237 8.415 8.270 -0.154 0.000 0.433 155 N N -3.341 115.310 118.700 -0.082 0.000 2.235 155 N HA 0.151 nan 4.740 nan 0.000 0.209 155 N C -1.411 174.113 175.510 0.023 0.000 1.122 155 N CA -0.518 52.526 53.050 -0.011 0.000 0.845 155 N CB 0.295 38.805 38.487 0.039 0.000 1.004 155 N HN -0.271 8.000 8.380 -0.155 0.016 0.499 156 R N -2.944 117.555 120.500 -0.002 0.000 3.405 156 R HA -0.403 nan 4.340 nan 0.000 0.258 156 R C 0.279 176.608 176.300 0.049 0.000 1.030 156 R CA 0.366 56.475 56.100 0.016 0.000 0.691 156 R CB -3.102 27.207 30.300 0.014 0.000 1.093 156 R HN -0.054 7.998 8.270 -0.032 0.200 0.448 157 G N -4.487 104.365 108.800 0.087 0.000 2.153 157 G HA2 -0.425 nan 3.960 nan 0.000 0.252 157 G HA3 -0.425 nan 3.960 nan 0.000 0.252 157 G C -0.543 174.462 174.900 0.175 0.000 0.994 157 G CA 0.413 45.607 45.100 0.157 0.000 0.698 157 G HN 0.432 8.742 8.290 0.049 0.009 0.521 158 R N -1.625 118.988 120.500 0.190 0.000 2.873 158 R HA 0.295 nan 4.340 nan 0.000 0.264 158 R C -1.351 175.062 176.300 0.189 0.000 1.026 158 R CA -2.453 53.733 56.100 0.144 0.000 1.002 158 R CB 2.489 32.847 30.300 0.097 0.000 1.174 158 R HN -0.404 7.835 8.270 0.188 0.144 0.488 159 I N 2.557 123.213 120.570 0.143 0.000 2.321 159 I HA 0.289 nan 4.170 nan 0.000 0.291 159 I C -1.670 174.522 176.117 0.125 0.000 0.998 159 I CA -3.421 57.950 61.300 0.117 0.000 1.227 159 I CB 0.997 39.017 38.000 0.034 0.000 1.368 159 I HN 0.292 8.595 8.210 0.155 0.000 0.466 160 P HA -0.127 nan 4.420 nan 0.000 0.262 160 P C -1.509 175.836 177.300 0.075 0.000 1.182 160 P CA 0.981 64.122 63.100 0.069 0.000 0.761 160 P CB 0.186 31.913 31.700 0.046 0.000 0.795 161 N N -3.538 115.205 118.700 0.071 0.000 2.878 161 N HA -0.446 nan 4.740 nan 0.000 0.247 161 N C -2.171 173.418 175.510 0.132 0.000 1.021 161 N CA 1.300 54.392 53.050 0.070 0.000 0.873 161 N CB -1.340 37.175 38.487 0.046 0.000 1.128 161 N HN 0.284 8.700 8.380 0.059 0.000 0.571 162 Y N 0.444 120.735 120.300 -0.016 0.000 2.442 162 Y HA 0.276 nan 4.550 nan 0.000 0.344 162 Y C -3.118 172.779 175.900 -0.005 0.000 0.976 162 Y CA -2.647 55.442 58.100 -0.018 0.000 1.040 162 Y CB 2.884 41.328 38.460 -0.027 0.000 1.228 162 Y HN -0.723 7.621 8.280 0.183 0.046 0.451 163 P HA 0.058 nan 4.420 nan 0.000 0.271 163 P C -0.396 176.787 177.300 -0.196 0.000 1.216 163 P CA -0.438 62.500 63.100 -0.270 0.000 0.776 163 P CB 0.964 32.494 31.700 -0.284 0.000 0.881 164 A N 3.902 126.678 122.820 -0.074 0.000 1.933 164 A HA -0.247 nan 4.320 nan 0.000 0.218 164 A C 1.881 179.460 177.584 -0.008 0.000 1.175 164 A CA 2.859 54.883 52.037 -0.023 0.000 0.628 164 A CB -0.752 18.240 19.000 -0.013 0.000 0.814 164 A HN 0.430 8.542 8.150 -0.063 0.000 0.444 165 D N -4.877 115.509 120.400 -0.024 0.000 2.310 165 D HA -0.224 nan 4.640 nan 0.000 0.212 165 D C 1.129 177.488 176.300 0.097 0.000 0.965 165 D CA 2.331 56.348 54.000 0.028 0.000 0.879 165 D CB -0.760 40.034 40.800 -0.009 0.000 0.921 165 D HN 0.446 8.783 8.370 -0.054 0.000 0.510 166 R N -2.923 117.589 120.500 0.019 0.000 2.393 166 R HA 0.259 nan 4.340 nan 0.000 0.244 166 R C -0.899 175.633 176.300 0.387 0.000 0.920 166 R CA -0.644 55.524 56.100 0.113 0.000 1.076 166 R CB 0.503 30.692 30.300 -0.186 0.000 1.119 166 R HN -0.647 7.410 8.270 -0.105 0.150 0.524 167 T N 1.633 116.351 114.554 0.273 0.000 2.797 167 T HA 0.483 nan 4.350 nan 0.000 0.279 167 T C -1.516 173.069 174.700 -0.191 0.000 0.991 167 T CA -0.452 61.743 62.100 0.158 0.000 0.979 167 T CB 1.337 70.266 68.868 0.103 0.000 0.943 167 T HN -0.551 7.618 8.240 0.170 0.172 0.444 168 K N 6.338 126.450 120.400 -0.481 0.000 2.471 168 K HA 0.368 nan 4.320 nan 0.000 0.252 168 K C -2.115 174.092 176.600 -0.655 0.000 0.938 168 K CA -0.990 54.795 56.287 -0.837 0.000 0.796 168 K CB 3.392 34.977 32.500 -1.525 0.000 1.161 168 K HN 0.436 8.512 8.250 -0.291 0.000 0.425 169 V N 5.334 124.892 119.914 -0.594 0.000 2.459 169 V HA 0.635 nan 4.120 nan 0.000 0.295 169 V C -0.651 175.117 176.094 -0.542 0.000 1.029 169 V CA -1.041 61.015 62.300 -0.406 0.000 0.874 169 V CB 1.292 33.031 31.823 -0.140 0.000 0.985 169 V HN 0.115 7.932 8.190 -0.623 0.000 0.438 170 F N 6.613 126.476 119.950 -0.146 0.000 2.347 170 F HA 0.312 nan 4.527 nan 0.000 0.366 170 F C -1.565 174.329 175.800 0.156 0.000 1.107 170 F CA -1.507 56.504 58.000 0.019 0.000 1.058 170 F CB 1.706 40.734 39.000 0.046 0.000 1.236 170 F HN 0.820 9.088 8.300 -0.055 0.000 0.456 171 c N 5.649 124.468 118.600 0.365 0.000 2.383 171 c HA 0.351 nan 4.570 nan 0.000 0.330 171 c C -1.025 173.295 174.090 0.383 0.000 1.168 171 c CA -1.559 55.009 56.329 0.399 0.000 1.374 171 c CB 1.050 43.704 42.510 0.240 0.000 2.014 171 c HN 0.598 8.984 8.230 0.260 0.000 0.439 172 N N 6.839 125.808 118.700 0.449 0.000 2.508 172 N HA 0.062 nan 4.740 nan 0.000 0.264 172 N C 0.311 175.914 175.510 0.154 0.000 1.216 172 N CA 0.052 53.230 53.050 0.213 0.000 0.943 172 N CB 1.395 39.892 38.487 0.017 0.000 1.113 172 N HN 0.396 9.192 8.380 0.692 0.000 0.447 173 T N 1.044 115.657 114.554 0.100 0.000 2.902 173 T HA -0.097 nan 4.350 nan 0.000 0.301 173 T C 0.929 175.668 174.700 0.065 0.000 1.012 173 T CA 1.986 64.132 62.100 0.075 0.000 1.151 173 T CB -0.125 68.775 68.868 0.054 0.000 0.946 173 T HN 0.239 8.532 8.240 0.088 0.000 0.542 174 G N 7.356 116.196 108.800 0.066 0.000 2.176 174 G HA2 -0.420 nan 3.960 nan 0.000 0.253 174 G HA3 -0.420 nan 3.960 nan 0.000 0.253 174 G C -1.108 173.841 174.900 0.081 0.000 0.979 174 G CA -0.064 45.071 45.100 0.058 0.000 0.641 174 G HN 0.483 8.813 8.290 0.066 0.000 0.530 175 D N 1.310 121.784 120.400 0.123 0.000 2.393 175 D HA 0.187 nan 4.640 nan 0.000 0.232 175 D C 0.795 177.172 176.300 0.129 0.000 1.192 175 D CA -1.773 52.335 54.000 0.180 0.000 0.882 175 D CB -0.362 40.639 40.800 0.336 0.000 1.038 175 D HN -0.424 7.968 8.370 0.129 0.056 0.499 176 L N 5.200 126.465 121.223 0.070 0.000 2.265 176 L HA -0.318 nan 4.340 nan 0.000 0.215 176 L C 1.316 178.189 176.870 0.005 0.000 1.117 176 L CA 2.270 57.126 54.840 0.028 0.000 0.782 176 L CB -0.366 41.696 42.059 0.005 0.000 0.914 176 L HN -0.125 8.145 8.230 0.068 0.000 0.441 177 V N -5.490 114.417 119.914 -0.011 0.000 2.970 177 V HA -0.134 nan 4.120 nan 0.000 0.260 177 V C 1.748 177.848 176.094 0.011 0.000 1.100 177 V CA 2.472 64.750 62.300 -0.038 0.000 1.122 177 V CB -1.335 30.422 31.823 -0.109 0.000 0.721 177 V HN -0.426 7.955 8.190 -0.004 -0.193 0.483 178 c N -0.432 118.211 118.600 0.071 0.000 2.514 178 c HA -0.006 nan 4.570 nan 0.000 0.271 178 c C 1.053 175.155 174.090 0.019 0.000 1.399 178 c CA 2.278 58.647 56.329 0.066 0.000 1.765 178 c CB -1.323 41.273 42.510 0.143 0.000 1.893 178 c HN 0.064 8.212 8.230 0.105 0.145 0.531 179 T N 0.644 115.207 114.554 0.015 0.000 3.248 179 T HA 0.173 nan 4.350 nan 0.000 0.271 179 T C 0.258 174.948 174.700 -0.016 0.000 1.005 179 T CA 0.282 62.383 62.100 0.002 0.000 0.902 179 T CB -0.637 68.242 68.868 0.018 0.000 1.102 179 T HN -0.422 7.668 8.240 0.023 0.163 0.548 180 G N 0.653 109.432 108.800 -0.034 0.000 2.157 180 G HA2 -0.333 nan 3.960 nan 0.000 0.239 180 G HA3 -0.333 nan 3.960 nan 0.000 0.239 180 G C -0.906 173.972 174.900 -0.038 0.000 0.982 180 G CA -0.073 45.002 45.100 -0.043 0.000 0.650 180 G HN -0.337 7.869 8.290 -0.041 0.060 0.527 181 S N -0.438 115.241 115.700 -0.034 0.000 2.718 181 S HA 0.328 nan 4.470 nan 0.000 0.300 181 S C -0.202 174.368 174.600 -0.051 0.000 1.117 181 S CA -1.270 56.909 58.200 -0.035 0.000 1.002 181 S CB 1.445 64.630 63.200 -0.025 0.000 1.092 181 S HN -0.467 7.786 8.310 -0.031 0.039 0.542 182 L N 2.153 123.346 121.223 -0.050 0.000 3.014 182 L HA 0.239 nan 4.340 nan 0.000 0.263 182 L C -1.059 175.767 176.870 -0.073 0.000 1.207 182 L CA -0.550 54.249 54.840 -0.067 0.000 1.017 182 L CB 0.546 42.575 42.059 -0.050 0.000 1.360 182 L HN 0.295 8.501 8.230 -0.040 0.000 0.560 183 I N 1.242 121.776 120.570 -0.060 0.000 2.556 183 I HA -0.097 nan 4.170 nan 0.000 0.284 183 I C -0.212 175.860 176.117 -0.075 0.000 1.114 183 I CA -0.692 60.580 61.300 -0.047 0.000 1.418 183 I CB -0.153 37.832 38.000 -0.024 0.000 1.394 183 I HN -0.622 7.491 8.210 -0.051 0.067 0.552 184 V N 7.334 127.215 119.914 -0.056 0.000 2.333 184 V HA 0.088 nan 4.120 nan 0.000 0.274 184 V C -1.040 175.071 176.094 0.028 0.000 1.028 184 V CA -0.266 62.009 62.300 -0.043 0.000 0.851 184 V CB 0.216 32.039 31.823 0.001 0.000 1.000 184 V HN 0.222 8.392 8.190 -0.033 0.000 0.456 185 A N 7.734 130.588 122.820 0.056 0.000 2.313 185 A HA 0.419 nan 4.320 nan 0.000 0.323 185 A C -0.135 177.510 177.584 0.101 0.000 1.133 185 A CA -1.273 50.803 52.037 0.066 0.000 0.847 185 A CB 1.968 20.999 19.000 0.052 0.000 1.308 185 A HN 0.058 8.245 8.150 0.061 0.000 0.475 186 A N -0.677 122.184 122.820 0.068 0.000 1.917 186 A HA -0.169 nan 4.320 nan 0.000 0.219 186 A C -0.573 177.039 177.584 0.047 0.000 1.182 186 A CA 4.041 56.112 52.037 0.056 0.000 0.633 186 A CB -2.380 16.636 19.000 0.027 0.000 0.819 186 A HN 0.716 8.896 8.150 0.050 0.000 0.448 187 P HA -0.199 nan 4.420 nan 0.000 0.221 187 P C 1.243 178.531 177.300 -0.019 0.000 1.145 187 P CA 2.341 65.429 63.100 -0.020 0.000 0.795 187 P CB -0.370 31.339 31.700 0.015 0.000 0.775 188 H N -0.899 118.210 119.070 0.065 0.000 2.491 188 H HA -0.163 nan 4.556 nan 0.000 0.290 188 H C 0.722 176.226 175.328 0.293 0.000 1.050 188 H CA 2.482 58.685 56.048 0.258 0.000 1.309 188 H CB 0.103 30.013 29.762 0.246 0.000 1.392 188 H HN -0.338 8.045 8.280 0.243 0.043 0.554 189 L N -3.027 118.257 121.223 0.102 0.000 2.741 189 L HA 0.108 nan 4.340 nan 0.000 0.237 189 L C -0.609 176.203 176.870 -0.098 0.000 1.178 189 L CA -0.920 53.948 54.840 0.047 0.000 0.973 189 L CB -0.477 41.631 42.059 0.081 0.000 1.255 189 L HN -0.461 7.667 8.230 0.095 0.159 0.498 190 A N -1.461 121.196 122.820 -0.271 0.000 2.793 190 A HA 0.332 nan 4.320 nan 0.000 0.301 190 A C -0.378 176.940 177.584 -0.443 0.000 1.172 190 A CA 0.115 51.967 52.037 -0.308 0.000 0.973 190 A CB 0.125 18.968 19.000 -0.260 0.000 1.164 190 A HN -0.853 6.974 8.150 -0.398 0.085 0.542 191 Y N -2.816 117.380 120.300 -0.173 0.000 2.458 191 Y HA 0.018 nan 4.550 nan 0.000 0.256 191 Y C 1.207 176.924 175.900 -0.305 0.000 1.159 191 Y CA -0.631 57.338 58.100 -0.218 0.000 1.261 191 Y CB -0.066 38.192 38.460 -0.337 0.000 1.119 191 Y HN -0.138 8.010 8.280 -0.220 0.000 0.524 192 G N 1.232 109.931 108.800 -0.169 0.000 2.529 192 G HA2 -0.347 nan 3.960 nan 0.000 0.219 192 G HA3 -0.347 nan 3.960 nan 0.000 0.219 192 G C -1.223 173.599 174.900 -0.129 0.000 1.177 192 G CA 2.574 47.571 45.100 -0.171 0.000 0.773 192 G HN 0.647 8.780 8.290 -0.171 0.054 0.573 193 P HA -0.195 nan 4.420 nan 0.000 0.215 193 P C 1.068 178.332 177.300 -0.060 0.000 1.153 193 P CA 2.726 65.791 63.100 -0.057 0.000 0.853 193 P CB -0.342 31.338 31.700 -0.032 0.000 0.788 194 D N -2.665 117.693 120.400 -0.070 0.000 2.117 194 D HA -0.298 nan 4.640 nan 0.000 0.197 194 D C 1.815 178.023 176.300 -0.152 0.000 0.987 194 D CA 3.344 57.242 54.000 -0.171 0.000 0.829 194 D CB -0.812 39.810 40.800 -0.296 0.000 0.961 194 D HN 0.045 8.392 8.370 -0.038 0.000 0.460 195 A N -1.196 121.537 122.820 -0.144 0.000 2.015 195 A HA -0.199 nan 4.320 nan 0.000 0.219 195 A C 1.053 178.583 177.584 -0.090 0.000 1.163 195 A CA 2.304 54.256 52.037 -0.141 0.000 0.646 195 A CB -0.418 18.350 19.000 -0.387 0.000 0.806 195 A HN -0.235 7.795 8.150 -0.200 0.000 0.448 196 R N -3.300 117.146 120.500 -0.090 0.000 2.161 196 R HA -0.104 nan 4.340 nan 0.000 0.213 196 R C 1.156 177.435 176.300 -0.037 0.000 1.055 196 R CA 1.865 57.926 56.100 -0.064 0.000 0.996 196 R CB 0.487 30.751 30.300 -0.060 0.000 0.901 196 R HN -0.395 7.706 8.270 -0.105 0.107 0.456 197 G N -2.333 106.454 108.800 -0.023 0.000 2.472 197 G HA2 0.445 nan 3.960 nan 0.000 0.199 197 G HA3 0.445 nan 3.960 nan 0.000 0.199 197 G C -1.948 172.979 174.900 0.046 0.000 1.547 197 G CA 0.397 45.501 45.100 0.007 0.000 0.701 197 G HN -0.316 7.952 8.290 -0.037 0.000 0.623 198 P HA -0.069 nan 4.420 nan 0.000 0.218 198 P C 0.997 178.464 177.300 0.278 0.000 1.149 198 P CA 2.174 65.391 63.100 0.195 0.000 0.817 198 P CB -0.206 31.678 31.700 0.305 0.000 0.785 199 A N -1.514 121.378 122.820 0.119 0.000 1.855 199 A HA -0.054 nan 4.320 nan 0.000 0.215 199 A C -0.946 176.765 177.584 0.213 0.000 1.191 199 A CA 4.747 56.910 52.037 0.209 0.000 0.613 199 A CB -2.646 16.396 19.000 0.070 0.000 0.829 199 A HN 0.272 8.385 8.150 -0.062 0.000 0.442 200 P HA -0.261 nan 4.420 nan 0.000 0.216 200 P C 1.589 178.931 177.300 0.069 0.000 1.150 200 P CA 2.736 65.859 63.100 0.038 0.000 0.837 200 P CB -0.624 31.059 31.700 -0.028 0.000 0.786 201 E N -0.801 119.459 120.200 0.099 0.000 2.058 201 E HA -0.366 nan 4.350 nan 0.000 0.194 201 E C 2.031 178.719 176.600 0.147 0.000 0.997 201 E CA 3.161 59.618 56.400 0.095 0.000 0.801 201 E CB -0.200 29.565 29.700 0.109 0.000 0.746 201 E HN -0.304 8.116 8.360 0.100 0.000 0.450 202 F N 0.632 120.632 119.950 0.083 0.000 2.075 202 F HA -0.353 nan 4.527 nan 0.000 0.297 202 F C 1.493 177.340 175.800 0.079 0.000 1.113 202 F CA 3.458 61.508 58.000 0.082 0.000 1.218 202 F CB 0.208 39.273 39.000 0.110 0.000 0.984 202 F HN -0.341 8.191 8.300 0.386 0.000 0.472 203 L N -1.437 119.883 121.223 0.163 0.000 2.042 203 L HA -0.519 nan 4.340 nan 0.000 0.210 203 L C 2.242 179.136 176.870 0.039 0.000 1.076 203 L CA 3.544 58.420 54.840 0.060 0.000 0.749 203 L CB -0.381 41.738 42.059 0.100 0.000 0.893 203 L HN -0.366 8.051 8.230 0.312 0.000 0.432 204 I N -1.681 118.925 120.570 0.060 0.000 2.179 204 I HA -0.621 nan 4.170 nan 0.000 0.242 204 I C 1.728 177.866 176.117 0.036 0.000 1.088 204 I CA 4.497 65.848 61.300 0.085 0.000 1.357 204 I CB -0.348 37.596 38.000 -0.094 0.000 1.051 204 I HN 0.233 8.469 8.210 0.044 0.000 0.409 205 E N 0.398 120.571 120.200 -0.045 0.000 2.077 205 E HA -0.417 nan 4.350 nan 0.000 0.193 205 E C 2.509 179.035 176.600 -0.124 0.000 0.989 205 E CA 3.568 59.921 56.400 -0.078 0.000 0.800 205 E CB -0.209 29.438 29.700 -0.088 0.000 0.746 205 E HN -0.316 8.017 8.360 -0.045 0.000 0.452 206 K N -1.988 118.270 120.400 -0.237 0.000 2.155 206 K HA -0.170 nan 4.320 nan 0.000 0.203 206 K C 2.806 179.351 176.600 -0.092 0.000 1.052 206 K CA 1.929 58.073 56.287 -0.238 0.000 0.948 206 K CB -0.357 31.893 32.500 -0.417 0.000 0.728 206 K HN -0.271 7.791 8.250 -0.313 0.000 0.448 207 V N 0.564 120.466 119.914 -0.020 0.000 2.307 207 V HA -0.363 nan 4.120 nan 0.000 0.245 207 V C 1.980 178.095 176.094 0.035 0.000 1.045 207 V CA 4.363 66.674 62.300 0.018 0.000 1.024 207 V CB -0.615 31.253 31.823 0.075 0.000 0.651 207 V HN 0.018 8.205 8.190 -0.004 0.000 0.449 208 R N -1.722 118.818 120.500 0.067 0.000 2.148 208 R HA -0.273 nan 4.340 nan 0.000 0.227 208 R C 2.278 178.582 176.300 0.005 0.000 1.103 208 R CA 3.024 59.154 56.100 0.050 0.000 0.983 208 R CB -0.494 29.832 30.300 0.044 0.000 0.874 208 R HN 0.305 8.623 8.270 0.080 0.000 0.451 209 A N -0.407 122.400 122.820 -0.021 0.000 1.933 209 A HA -0.163 nan 4.320 nan 0.000 0.218 209 A C 1.320 178.888 177.584 -0.026 0.000 1.175 209 A CA 2.920 54.937 52.037 -0.032 0.000 0.628 209 A CB -0.304 18.662 19.000 -0.056 0.000 0.814 209 A HN 0.003 8.117 8.150 -0.032 0.016 0.444 210 V N -7.306 112.593 119.914 -0.026 0.000 3.431 210 V HA 0.125 nan 4.120 nan 0.000 0.253 210 V C 1.384 177.466 176.094 -0.020 0.000 1.184 210 V CA 1.079 63.364 62.300 -0.024 0.000 1.104 210 V CB 0.223 32.030 31.823 -0.027 0.000 0.799 210 V HN -0.596 7.563 8.190 -0.026 0.014 0.462 211 R N -0.883 119.608 120.500 -0.014 0.000 2.265 211 R HA 0.205 nan 4.340 nan 0.000 0.194 211 R C 0.705 177.004 176.300 -0.002 0.000 0.931 211 R CA 0.057 56.149 56.100 -0.014 0.000 1.032 211 R CB 1.023 31.313 30.300 -0.017 0.000 0.980 211 R HN 0.336 8.601 8.270 -0.009 0.000 0.497 212 G N 0.054 108.857 108.800 0.004 0.000 2.615 212 G HA2 -0.304 nan 3.960 nan 0.000 0.218 212 G HA3 -0.304 nan 3.960 nan 0.000 0.218 212 G C -2.200 172.714 174.900 0.023 0.000 1.339 212 G CA -0.408 44.696 45.100 0.007 0.000 0.884 212 G HN -0.160 8.029 8.290 0.003 0.103 0.559 213 S N 0.000 115.712 115.700 0.020 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.217 58.200 0.028 0.000 1.107 213 S CB 0.000 63.208 63.200 0.014 0.000 0.593 213 S HN 0.000 8.317 8.310 0.012 0.000 0.517