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 1xzl_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA 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 0.003 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 18 T N -1.885 112.672 114.554 0.005 0.000 3.113 18 T HA 0.056 nan 4.350 nan 0.000 0.256 18 T C -0.892 173.824 174.700 0.026 0.000 1.131 18 T CA 0.971 63.080 62.100 0.015 0.000 1.074 18 T CB 0.250 69.127 68.868 0.015 0.000 0.944 18 T HN 0.015 8.256 8.240 0.002 0.000 0.516 19 T N 3.410 117.974 114.554 0.017 0.000 2.840 19 T HA 0.163 nan 4.350 nan 0.000 0.287 19 T C -1.259 173.449 174.700 0.012 0.000 0.991 19 T CA -0.126 61.984 62.100 0.017 0.000 0.964 19 T CB 1.221 70.092 68.868 0.005 0.000 0.954 19 T HN -0.397 7.795 8.240 0.010 0.055 0.438 20 R N 4.956 125.468 120.500 0.019 0.000 2.538 20 R HA 0.247 nan 4.340 nan 0.000 0.292 20 R C -1.806 174.489 176.300 -0.008 0.000 1.008 20 R CA -1.408 54.699 56.100 0.011 0.000 0.896 20 R CB 2.978 33.304 30.300 0.043 0.000 1.187 20 R HN 0.222 8.509 8.270 0.029 0.000 0.440 21 D N 5.245 125.617 120.400 -0.047 0.000 2.957 21 D HA 0.241 nan 4.640 nan 0.000 0.352 21 D C -0.217 175.986 176.300 -0.162 0.000 1.352 21 D CA -0.155 53.796 54.000 -0.081 0.000 0.831 21 D CB 1.312 42.066 40.800 -0.076 0.000 1.147 21 D HN 0.477 8.813 8.370 -0.055 0.000 0.467 22 D N 1.733 122.029 120.400 -0.174 0.000 2.149 22 D HA -0.255 nan 4.640 nan 0.000 0.198 22 D C 1.811 177.686 176.300 -0.709 0.000 0.990 22 D CA 3.717 57.472 54.000 -0.408 0.000 0.839 22 D CB -0.228 40.416 40.800 -0.260 0.000 0.948 22 D HN 0.121 8.441 8.370 -0.082 0.000 0.460 23 L N -1.562 119.469 121.223 -0.321 0.000 2.027 23 L HA -0.237 nan 4.340 nan 0.000 0.206 23 L C 1.186 177.898 176.870 -0.263 0.000 1.074 23 L CA 3.416 58.127 54.840 -0.215 0.000 0.745 23 L CB -0.138 41.953 42.059 0.053 0.000 0.898 23 L HN -0.282 7.849 8.230 -0.144 0.013 0.433 24 I N -2.407 118.051 120.570 -0.186 0.000 2.286 24 I HA -0.514 nan 4.170 nan 0.000 0.248 24 I C 1.929 177.935 176.117 -0.185 0.000 1.115 24 I CA 3.384 64.600 61.300 -0.140 0.000 1.392 24 I CB -0.259 37.683 38.000 -0.097 0.000 1.065 24 I HN -0.452 7.664 8.210 -0.157 0.000 0.418 25 N N -1.500 117.044 118.700 -0.260 0.000 2.446 25 N HA -0.052 nan 4.740 nan 0.000 0.179 25 N C 0.783 176.093 175.510 -0.333 0.000 1.054 25 N CA 0.661 53.564 53.050 -0.246 0.000 0.905 25 N CB 0.094 38.449 38.487 -0.221 0.000 0.973 25 N HN -0.229 7.978 8.380 -0.288 0.000 0.448 26 G N -0.218 108.204 108.800 -0.629 0.000 2.432 26 G HA2 -0.111 nan 3.960 nan 0.000 0.239 26 G HA3 -0.111 nan 3.960 nan 0.000 0.239 26 G C -2.084 172.696 174.900 -0.200 0.000 1.291 26 G CA -0.145 44.462 45.100 -0.821 0.000 0.863 26 G HN -0.438 7.270 8.290 -0.741 0.137 0.560 27 N N 1.911 120.659 118.700 0.080 0.000 2.422 27 N HA 0.070 nan 4.740 nan 0.000 0.264 27 N C 1.235 176.926 175.510 0.302 0.000 1.063 27 N CA 0.386 53.533 53.050 0.162 0.000 0.959 27 N CB 1.129 39.694 38.487 0.130 0.000 1.087 27 N HN 0.148 8.611 8.380 0.138 0.000 0.483 28 S N 6.801 122.627 115.700 0.211 0.000 2.474 28 S HA -0.196 nan 4.470 nan 0.000 0.235 28 S C 0.989 175.660 174.600 0.118 0.000 0.997 28 S CA 3.051 61.365 58.200 0.190 0.000 0.949 28 S CB -0.039 63.237 63.200 0.127 0.000 0.766 28 S HN 0.787 9.183 8.310 0.144 0.000 0.517 29 A N 1.507 124.389 122.820 0.102 0.000 2.119 29 A HA 0.024 nan 4.320 nan 0.000 0.216 29 A C -0.001 177.621 177.584 0.063 0.000 1.152 29 A CA 1.107 53.183 52.037 0.066 0.000 0.708 29 A CB -0.165 18.868 19.000 0.055 0.000 0.805 29 A HN 0.032 8.211 8.150 0.110 0.038 0.460 30 S N -2.675 113.088 115.700 0.106 0.000 2.327 30 S HA 0.207 nan 4.470 nan 0.000 0.203 30 S C -0.497 174.139 174.600 0.060 0.000 1.326 30 S CA -1.363 56.889 58.200 0.087 0.000 1.248 30 S CB 0.428 63.699 63.200 0.119 0.000 1.199 30 S HN -0.502 7.737 8.310 0.163 0.169 0.422 31 c N 1.733 120.284 118.600 -0.082 0.000 2.657 31 c HA -0.078 nan 4.570 nan 0.000 0.420 31 c C 0.870 174.568 174.090 -0.654 0.000 1.323 31 c CA 1.428 57.481 56.329 -0.461 0.000 1.894 31 c CB -0.069 42.258 42.510 -0.305 0.000 2.681 31 c HN 0.063 8.271 8.230 -0.036 0.000 0.613 32 A N 3.679 125.722 122.820 -1.294 0.000 2.313 32 A HA 0.086 nan 4.320 nan 0.000 0.261 32 A C -0.592 176.669 177.584 -0.539 0.000 1.090 32 A CA -0.353 51.153 52.037 -0.885 0.000 0.807 32 A CB 0.855 19.133 19.000 -1.203 0.000 1.055 32 A HN 0.353 7.074 8.150 -2.381 0.000 0.492 33 D N -0.930 119.256 120.400 -0.358 0.000 2.249 33 D HA 0.016 nan 4.640 nan 0.000 0.205 33 D C -0.449 175.674 176.300 -0.295 0.000 0.962 33 D CA 2.351 56.184 54.000 -0.278 0.000 0.860 33 D CB 1.029 41.692 40.800 -0.229 0.000 0.955 33 D HN -0.268 7.912 8.370 -0.317 0.000 0.505 34 V N -1.715 117.996 119.914 -0.338 0.000 2.588 34 V HA 0.644 nan 4.120 nan 0.000 0.304 34 V C -1.831 174.190 176.094 -0.123 0.000 1.042 34 V CA -0.941 61.187 62.300 -0.287 0.000 0.877 34 V CB 2.806 34.299 31.823 -0.551 0.000 0.996 34 V HN -0.484 7.470 8.190 -0.352 0.025 0.425 35 I N 4.165 124.741 120.570 0.009 0.000 2.436 35 I HA 0.695 nan 4.170 nan 0.000 0.289 35 I C -2.178 174.093 176.117 0.256 0.000 1.010 35 I CA -1.330 60.064 61.300 0.158 0.000 1.098 35 I CB 2.877 40.973 38.000 0.159 0.000 1.266 35 I HN 0.463 8.675 8.210 0.004 0.000 0.434 36 F N 8.789 128.815 119.950 0.128 0.000 2.426 36 F HA 0.678 nan 4.527 nan 0.000 0.348 36 F C -2.595 173.279 175.800 0.123 0.000 1.124 36 F CA -2.520 55.563 58.000 0.139 0.000 1.008 36 F CB 2.815 41.907 39.000 0.154 0.000 1.139 36 F HN 0.818 9.357 8.300 0.398 0.000 0.452 37 I N 8.087 128.412 120.570 -0.408 0.000 2.389 37 I HA 0.474 nan 4.170 nan 0.000 0.288 37 I C -2.633 173.102 176.117 -0.636 0.000 0.999 37 I CA -1.077 59.940 61.300 -0.471 0.000 1.129 37 I CB 2.023 39.709 38.000 -0.523 0.000 1.288 37 I HN 0.487 8.549 8.210 -0.246 0.000 0.444 38 Y N 9.153 129.070 120.300 -0.637 0.000 2.425 38 Y HA 0.489 nan 4.550 nan 0.000 0.344 38 Y C -2.956 172.848 175.900 -0.160 0.000 0.969 38 Y CA -2.144 55.687 58.100 -0.449 0.000 1.052 38 Y CB 4.449 42.642 38.460 -0.444 0.000 1.215 38 Y HN 0.592 8.707 8.280 -0.276 0.000 0.451 39 A N 6.052 128.420 122.820 -0.752 0.000 2.303 39 A HA 0.605 nan 4.320 nan 0.000 0.320 39 A C -2.205 175.091 177.584 -0.479 0.000 1.192 39 A CA -1.997 49.784 52.037 -0.426 0.000 0.821 39 A CB 2.341 21.114 19.000 -0.377 0.000 1.188 39 A HN 0.695 8.278 8.150 -0.944 0.000 0.492 40 R N 2.397 122.918 120.500 0.035 0.000 2.652 40 R HA 0.417 nan 4.340 nan 0.000 0.271 40 R C 0.196 176.621 176.300 0.208 0.000 1.129 40 R CA -0.985 55.238 56.100 0.205 0.000 1.200 40 R CB 0.993 31.442 30.300 0.248 0.000 1.146 40 R HN 0.411 8.809 8.270 0.213 0.000 0.581 41 G N -2.010 106.923 108.800 0.222 0.000 2.588 41 G HA2 0.096 nan 3.960 nan 0.000 0.281 41 G HA3 0.096 nan 3.960 nan 0.000 0.281 41 G C -0.964 173.949 174.900 0.023 0.000 1.236 41 G CA -1.874 43.235 45.100 0.015 0.000 0.969 41 G HN 0.186 9.049 8.290 0.367 -0.353 0.504 42 S N -0.349 115.341 115.700 -0.018 0.000 2.549 42 S HA -0.207 nan 4.470 nan 0.000 0.286 42 S C 0.901 175.499 174.600 -0.003 0.000 1.314 42 S CA 2.016 60.209 58.200 -0.012 0.000 1.062 42 S CB 0.024 63.226 63.200 0.004 0.000 0.865 42 S HN 0.356 8.628 8.310 -0.064 0.000 0.498 43 T N 2.669 117.202 114.554 -0.036 0.000 6.885 43 T HA -0.321 nan 4.350 nan 0.000 0.286 43 T C -0.025 174.672 174.700 -0.005 0.000 2.119 43 T CA 1.547 63.633 62.100 -0.022 0.000 3.358 43 T CB -1.050 67.820 68.868 0.004 0.000 1.764 43 T HN 0.590 8.786 8.240 -0.073 0.000 1.202 44 E N 0.878 121.081 120.200 0.005 0.000 2.374 44 E HA 0.088 nan 4.350 nan 0.000 0.260 44 E C -0.237 176.367 176.600 0.006 0.000 1.101 44 E CA -0.081 56.341 56.400 0.037 0.000 0.907 44 E CB 1.591 31.352 29.700 0.101 0.000 1.014 44 E HN -0.721 7.570 8.360 -0.008 0.064 0.427 45 T N -2.160 112.406 114.554 0.019 0.000 2.847 45 T HA 0.156 nan 4.350 nan 0.000 0.279 45 T C 0.911 175.620 174.700 0.015 0.000 0.984 45 T CA -1.024 61.080 62.100 0.006 0.000 0.988 45 T CB 1.502 70.374 68.868 0.007 0.000 1.040 45 T HN 0.146 8.406 8.240 0.033 0.000 0.528 46 G N 1.823 110.626 108.800 0.005 0.000 2.581 46 G HA2 -0.333 nan 3.960 nan 0.000 0.291 46 G HA3 -0.333 nan 3.960 nan 0.000 0.291 46 G C -0.670 174.244 174.900 0.024 0.000 1.277 46 G CA 1.152 46.260 45.100 0.013 0.000 0.959 46 G HN 0.170 8.458 8.290 -0.004 0.000 0.554 47 N N -0.602 118.128 118.700 0.050 0.000 2.177 47 N HA 0.160 nan 4.740 nan 0.000 0.218 47 N C 0.318 175.927 175.510 0.165 0.000 1.182 47 N CA -0.209 52.892 53.050 0.084 0.000 0.882 47 N CB 1.767 40.292 38.487 0.064 0.000 1.052 47 N HN 0.018 8.426 8.380 0.047 0.000 0.519 48 L N -2.510 118.809 121.223 0.160 0.000 2.717 48 L HA 0.237 nan 4.340 nan 0.000 0.239 48 L C -0.003 177.006 176.870 0.232 0.000 1.086 48 L CA 0.038 55.013 54.840 0.226 0.000 0.897 48 L CB 1.245 43.354 42.059 0.083 0.000 1.214 48 L HN -0.150 8.142 8.230 0.104 0.000 0.508 49 G N -1.518 107.372 108.800 0.149 0.000 2.575 49 G HA2 -0.436 nan 3.960 nan 0.000 0.267 49 G HA3 -0.436 nan 3.960 nan 0.000 0.267 49 G C -0.119 174.817 174.900 0.061 0.000 1.264 49 G CA 0.818 45.996 45.100 0.130 0.000 0.935 49 G HN -0.376 7.980 8.290 0.110 0.000 0.568 50 T N -3.405 111.176 114.554 0.045 0.000 2.978 50 T HA -0.050 nan 4.350 nan 0.000 0.262 50 T C 1.245 175.864 174.700 -0.135 0.000 1.063 50 T CA 2.292 64.365 62.100 -0.045 0.000 1.140 50 T CB 0.437 69.271 68.868 -0.057 0.000 0.886 50 T HN -0.248 8.447 8.240 0.102 -0.394 0.470 51 L N -0.397 120.713 121.223 -0.188 0.000 2.298 51 L HA 0.257 nan 4.340 nan 0.000 0.209 51 L C 1.921 178.581 176.870 -0.350 0.000 1.084 51 L CA 1.032 55.670 54.840 -0.337 0.000 0.816 51 L CB -0.279 41.426 42.059 -0.590 0.000 0.967 51 L HN -0.443 7.734 8.230 -0.088 0.000 0.460 52 G N -0.131 108.414 108.800 -0.425 0.000 2.513 52 G HA2 -0.245 nan 3.960 nan 0.000 0.219 52 G HA3 -0.245 nan 3.960 nan 0.000 0.219 52 G C -1.834 172.917 174.900 -0.248 0.000 1.160 52 G CA 3.337 48.069 45.100 -0.614 0.000 0.767 52 G HN -0.284 7.865 8.290 -0.234 0.000 0.571 53 P HA -0.143 nan 4.420 nan 0.000 0.216 53 P C 1.890 179.136 177.300 -0.089 0.000 1.150 53 P CA 3.158 66.210 63.100 -0.081 0.000 0.837 53 P CB -0.234 31.431 31.700 -0.059 0.000 0.786 54 S N -1.222 114.405 115.700 -0.121 0.000 2.368 54 S HA -0.258 nan 4.470 nan 0.000 0.225 54 S C 2.126 176.660 174.600 -0.110 0.000 1.030 54 S CA 4.159 62.291 58.200 -0.113 0.000 0.999 54 S CB -0.418 62.701 63.200 -0.136 0.000 0.844 54 S HN -0.641 7.581 8.310 -0.147 0.000 0.459 55 I N 0.923 121.411 120.570 -0.136 0.000 2.202 55 I HA -0.503 nan 4.170 nan 0.000 0.242 55 I C 1.378 177.402 176.117 -0.154 0.000 1.091 55 I CA 3.876 65.091 61.300 -0.142 0.000 1.368 55 I CB -0.321 37.588 38.000 -0.151 0.000 1.058 55 I HN -0.776 7.331 8.210 -0.171 0.000 0.410 56 A N -0.543 122.218 122.820 -0.098 0.000 1.883 56 A HA -0.447 nan 4.320 nan 0.000 0.217 56 A C 2.038 179.606 177.584 -0.028 0.000 1.186 56 A CA 3.469 55.488 52.037 -0.029 0.000 0.624 56 A CB -1.063 17.962 19.000 0.042 0.000 0.822 56 A HN 0.173 8.269 8.150 -0.090 0.000 0.444 57 S N -1.172 114.504 115.700 -0.039 0.000 2.370 57 S HA -0.465 nan 4.470 nan 0.000 0.226 57 S C 2.395 176.965 174.600 -0.050 0.000 1.033 57 S CA 3.765 61.945 58.200 -0.034 0.000 1.011 57 S CB -0.316 62.860 63.200 -0.039 0.000 0.852 57 S HN -0.077 8.204 8.310 -0.048 0.000 0.457 58 N N 1.622 120.278 118.700 -0.073 0.000 2.270 58 N HA -0.188 nan 4.740 nan 0.000 0.181 58 N C 2.145 177.580 175.510 -0.126 0.000 1.016 58 N CA 2.918 55.912 53.050 -0.093 0.000 0.870 58 N CB 0.024 38.457 38.487 -0.089 0.000 0.979 58 N HN -0.736 7.597 8.380 -0.078 0.000 0.431 59 L N 0.091 121.253 121.223 -0.102 0.000 2.093 59 L HA -0.356 nan 4.340 nan 0.000 0.208 59 L C 1.683 178.548 176.870 -0.008 0.000 1.085 59 L CA 3.583 58.387 54.840 -0.060 0.000 0.755 59 L CB -0.344 41.724 42.059 0.016 0.000 0.904 59 L HN -0.046 8.037 8.230 -0.097 0.089 0.435 60 E N -0.408 119.803 120.200 0.018 0.000 2.110 60 E HA -0.399 nan 4.350 nan 0.000 0.193 60 E C 2.926 179.517 176.600 -0.016 0.000 0.988 60 E CA 3.322 59.750 56.400 0.046 0.000 0.804 60 E CB -0.368 29.359 29.700 0.046 0.000 0.745 60 E HN 0.080 8.442 8.360 0.003 0.000 0.458 61 S N 0.235 115.894 115.700 -0.067 0.000 2.368 61 S HA -0.296 nan 4.470 nan 0.000 0.225 61 S C 1.520 176.029 174.600 -0.153 0.000 1.030 61 S CA 2.665 60.812 58.200 -0.089 0.000 0.999 61 S CB -0.048 63.098 63.200 -0.090 0.000 0.844 61 S HN -0.325 7.944 8.310 -0.067 0.000 0.459 62 A N 0.182 122.824 122.820 -0.296 0.000 1.898 62 A HA -0.097 nan 4.320 nan 0.000 0.214 62 A C 1.444 178.714 177.584 -0.522 0.000 1.183 62 A CA 2.687 54.413 52.037 -0.520 0.000 0.622 62 A CB 0.248 18.714 19.000 -0.890 0.000 0.824 62 A HN -0.547 7.343 8.150 -0.296 0.083 0.444 63 F N -5.254 114.685 119.950 -0.019 0.000 2.704 63 F HA 0.073 nan 4.527 nan 0.000 0.304 63 F C -0.313 175.482 175.800 -0.009 0.000 1.094 63 F CA -1.367 56.622 58.000 -0.018 0.000 1.275 63 F CB 1.285 40.273 39.000 -0.021 0.000 1.073 63 F HN -0.306 7.818 8.300 -0.292 0.000 0.586 64 G N -0.640 108.229 108.800 0.116 0.000 2.705 64 G HA2 -0.291 nan 3.960 nan 0.000 0.686 64 G HA3 -0.291 nan 3.960 nan 0.000 0.686 64 G C 0.105 175.071 174.900 0.111 0.000 1.285 64 G CA -0.770 44.382 45.100 0.087 0.000 0.800 64 G HN -0.459 7.774 8.290 0.048 0.086 0.611 65 K N 1.295 121.748 120.400 0.089 0.000 2.103 65 K HA -0.226 nan 4.320 nan 0.000 0.207 65 K C 0.354 177.041 176.600 0.144 0.000 1.048 65 K CA 2.294 58.646 56.287 0.108 0.000 0.930 65 K CB -0.319 32.231 32.500 0.083 0.000 0.716 65 K HN 0.513 8.803 8.250 0.067 0.000 0.444 66 D N -4.862 115.609 120.400 0.118 0.000 2.350 66 D HA 0.081 nan 4.640 nan 0.000 0.213 66 D C 0.678 177.008 176.300 0.050 0.000 1.031 66 D CA 0.929 55.003 54.000 0.123 0.000 0.861 66 D CB -0.125 40.732 40.800 0.094 0.000 0.926 66 D HN 0.000 8.411 8.370 0.093 0.015 0.520 67 G N -1.271 107.563 108.800 0.058 0.000 2.777 67 G HA2 -0.011 nan 3.960 nan 0.000 0.211 67 G HA3 -0.011 nan 3.960 nan 0.000 0.211 67 G C -2.067 172.796 174.900 -0.061 0.000 1.149 67 G CA 0.417 45.516 45.100 -0.000 0.000 0.785 67 G HN -0.387 7.777 8.290 0.102 0.187 0.536 68 V N -1.722 118.221 119.914 0.048 0.000 2.760 68 V HA 0.612 nan 4.120 nan 0.000 0.309 68 V C -1.970 174.282 176.094 0.264 0.000 1.077 68 V CA -1.897 60.445 62.300 0.069 0.000 0.910 68 V CB 2.412 34.350 31.823 0.193 0.000 1.008 68 V HN -0.844 7.381 8.190 0.123 0.039 0.424 69 W N 7.497 128.840 121.300 0.072 0.000 2.429 69 W HA 0.394 nan 4.660 nan 0.000 0.314 69 W C -1.190 175.406 176.519 0.127 0.000 1.062 69 W CA -3.936 53.456 57.345 0.078 0.000 1.211 69 W CB 1.813 31.303 29.460 0.050 0.000 1.305 69 W HN 0.680 8.971 8.180 0.185 0.000 0.476 70 I N 4.116 124.885 120.570 0.332 0.000 2.321 70 I HA 0.483 nan 4.170 nan 0.000 0.291 70 I C -1.766 174.447 176.117 0.159 0.000 0.998 70 I CA -2.243 59.232 61.300 0.290 0.000 1.227 70 I CB 0.047 38.196 38.000 0.247 0.000 1.368 70 I HN 0.412 9.149 8.210 0.281 -0.359 0.466 71 Q N 8.032 127.897 119.800 0.108 0.000 2.290 71 Q HA 0.530 nan 4.340 nan 0.000 0.269 71 Q C -1.536 174.449 176.000 -0.025 0.000 1.016 71 Q CA -1.979 53.833 55.803 0.014 0.000 0.754 71 Q CB 3.443 32.172 28.738 -0.015 0.000 1.247 71 Q HN 0.796 9.136 8.270 0.117 0.000 0.451 72 G N 3.579 112.389 108.800 0.017 0.000 2.476 72 G HA2 0.500 nan 3.960 nan 0.000 0.286 72 G HA3 0.500 nan 3.960 nan 0.000 0.286 72 G C -1.710 173.193 174.900 0.005 0.000 1.177 72 G CA -1.361 43.772 45.100 0.054 0.000 0.870 72 G HN 0.129 8.430 8.290 0.020 0.000 0.528 73 V N 2.008 121.934 119.914 0.020 0.000 2.353 73 V HA 0.121 nan 4.120 nan 0.000 0.264 73 V C -0.575 175.597 176.094 0.130 0.000 1.049 73 V CA 0.356 62.667 62.300 0.018 0.000 0.896 73 V CB -1.396 30.396 31.823 -0.051 0.000 1.025 73 V HN 0.002 8.220 8.190 0.047 0.000 0.475 74 G N 4.161 113.003 108.800 0.069 0.000 3.410 74 G HA2 0.294 nan 3.960 nan 0.000 0.189 74 G HA3 0.294 nan 3.960 nan 0.000 0.189 74 G C -0.506 174.431 174.900 0.062 0.000 1.404 74 G CA -0.492 44.645 45.100 0.062 0.000 0.898 74 G HN -0.365 7.940 8.290 0.026 0.000 0.650 75 G N 1.399 110.214 108.800 0.026 0.000 2.665 75 G HA2 -0.424 nan 3.960 nan 0.000 0.326 75 G HA3 -0.424 nan 3.960 nan 0.000 0.326 75 G C 0.733 175.653 174.900 0.034 0.000 1.231 75 G CA 1.082 46.195 45.100 0.022 0.000 0.992 75 G HN -0.178 8.119 8.290 0.012 0.000 0.549 76 A N 3.624 126.474 122.820 0.049 0.000 2.168 76 A HA -0.028 nan 4.320 nan 0.000 0.215 76 A C -0.033 177.619 177.584 0.114 0.000 1.152 76 A CA 0.863 52.935 52.037 0.059 0.000 0.716 76 A CB 0.302 19.331 19.000 0.048 0.000 0.794 76 A HN -0.283 8.226 8.150 0.044 -0.332 0.465 77 Y N 0.554 120.841 120.300 -0.022 0.000 2.585 77 Y HA -0.085 nan 4.550 nan 0.000 0.354 77 Y C -0.571 175.319 175.900 -0.017 0.000 1.024 77 Y CA -2.045 56.041 58.100 -0.023 0.000 1.321 77 Y CB -0.277 38.161 38.460 -0.035 0.000 1.151 77 Y HN -0.375 7.969 8.280 0.190 0.050 0.525 78 R N 7.647 128.034 120.500 -0.188 0.000 2.297 78 R HA -0.085 nan 4.340 nan 0.000 0.197 78 R C -0.743 175.304 176.300 -0.421 0.000 0.943 78 R CA -0.632 55.317 56.100 -0.252 0.000 1.038 78 R CB -0.474 29.764 30.300 -0.104 0.000 0.957 78 R HN -0.201 8.065 8.270 -0.007 0.000 0.484 79 A N -1.304 121.050 122.820 -0.777 0.000 2.687 79 A HA -0.252 nan 4.320 nan 0.000 0.299 79 A C -0.653 176.817 177.584 -0.189 0.000 1.497 79 A CA 0.438 52.118 52.037 -0.596 0.000 0.751 79 A CB -1.606 17.028 19.000 -0.609 0.000 1.048 79 A HN 0.086 7.583 8.150 -0.985 0.061 0.464 80 T N 1.143 115.641 114.554 -0.094 0.000 2.779 80 T HA 0.032 nan 4.350 nan 0.000 0.296 80 T C 1.175 175.871 174.700 -0.007 0.000 0.938 80 T CA 0.615 62.692 62.100 -0.039 0.000 1.119 80 T CB 0.400 69.258 68.868 -0.016 0.000 0.891 80 T HN 0.011 8.208 8.240 -0.073 0.000 0.526 81 L N 8.355 129.572 121.223 -0.009 0.000 2.021 81 L HA -0.278 nan 4.340 nan 0.000 0.215 81 L C 1.645 178.518 176.870 0.005 0.000 1.074 81 L CA 3.331 58.172 54.840 0.001 0.000 0.760 81 L CB -0.421 41.639 42.059 0.001 0.000 0.889 81 L HN 0.596 8.816 8.230 -0.017 0.000 0.433 82 G N -4.747 104.054 108.800 0.003 0.000 2.462 82 G HA2 -0.335 nan 3.960 nan 0.000 0.220 82 G HA3 -0.335 nan 3.960 nan 0.000 0.220 82 G C 1.274 176.179 174.900 0.008 0.000 1.121 82 G CA 1.970 47.072 45.100 0.003 0.000 0.758 82 G HN 0.317 8.607 8.290 -0.000 0.000 0.559 83 D N 1.455 121.866 120.400 0.018 0.000 2.350 83 D HA -0.119 nan 4.640 nan 0.000 0.216 83 D C 2.264 178.579 176.300 0.024 0.000 0.968 83 D CA 2.204 56.221 54.000 0.028 0.000 0.894 83 D CB -0.640 40.192 40.800 0.054 0.000 0.909 83 D HN -0.358 7.886 8.370 0.020 0.138 0.520 84 N N 0.028 118.738 118.700 0.017 0.000 2.289 84 N HA -0.270 nan 4.740 nan 0.000 0.184 84 N C 0.324 175.829 175.510 -0.007 0.000 1.016 84 N CA 2.739 55.791 53.050 0.005 0.000 0.872 84 N CB -0.050 38.432 38.487 -0.008 0.000 0.973 84 N HN -0.306 8.029 8.380 0.015 0.054 0.433 85 A N -2.833 119.983 122.820 -0.005 0.000 2.169 85 A HA -0.003 nan 4.320 nan 0.000 0.212 85 A C 0.303 177.883 177.584 -0.007 0.000 1.153 85 A CA 0.012 52.044 52.037 -0.010 0.000 0.756 85 A CB 0.388 19.383 19.000 -0.008 0.000 0.813 85 A HN -0.676 7.440 8.150 -0.001 0.034 0.471 86 L N -0.966 120.256 121.223 -0.002 0.000 2.473 86 L HA 0.075 nan 4.340 nan 0.000 0.268 86 L C -0.526 176.341 176.870 -0.006 0.000 1.215 86 L CA -1.700 53.140 54.840 -0.001 0.000 0.823 86 L CB -0.897 41.166 42.059 0.006 0.000 1.099 86 L HN -0.654 7.404 8.230 0.003 0.173 0.483 87 P HA -0.309 nan 4.420 nan 0.000 0.219 87 P C 0.888 178.181 177.300 -0.011 0.000 1.161 87 P CA 2.952 66.047 63.100 -0.009 0.000 0.909 87 P CB 0.017 31.714 31.700 -0.006 0.000 0.793 88 R N -6.272 114.223 120.500 -0.008 0.000 2.334 88 R HA 0.004 nan 4.340 nan 0.000 0.220 88 R C 0.405 176.701 176.300 -0.007 0.000 0.917 88 R CA -0.399 55.697 56.100 -0.007 0.000 1.073 88 R CB -0.297 30.000 30.300 -0.006 0.000 1.056 88 R HN 0.094 8.361 8.270 -0.005 0.000 0.506 89 G N -2.240 106.555 108.800 -0.008 0.000 2.159 89 G HA2 -0.246 nan 3.960 nan 0.000 0.256 89 G HA3 -0.246 nan 3.960 nan 0.000 0.256 89 G C -1.808 173.097 174.900 0.009 0.000 0.977 89 G CA 0.192 45.289 45.100 -0.005 0.000 0.652 89 G HN 0.079 8.165 8.290 -0.008 0.199 0.531 90 T N -2.935 111.625 114.554 0.009 0.000 2.677 90 T HA 0.168 nan 4.350 nan 0.000 0.305 90 T C -1.942 172.770 174.700 0.021 0.000 1.569 90 T CA -1.110 61.005 62.100 0.024 0.000 0.984 90 T CB 1.942 70.803 68.868 -0.012 0.000 1.629 90 T HN -0.894 7.291 8.240 0.003 0.056 0.494 91 S N 0.478 116.202 115.700 0.040 0.000 2.652 91 S HA 0.329 nan 4.470 nan 0.000 0.270 91 S C 1.600 176.209 174.600 0.015 0.000 1.243 91 S CA -0.711 57.508 58.200 0.032 0.000 0.999 91 S CB 1.523 64.754 63.200 0.051 0.000 0.973 91 S HN 0.425 8.777 8.310 0.071 0.000 0.544 92 S N 3.381 119.088 115.700 0.012 0.000 2.383 92 S HA -0.214 nan 4.470 nan 0.000 0.227 92 S C 1.699 176.304 174.600 0.008 0.000 1.026 92 S CA 3.540 61.743 58.200 0.006 0.000 0.981 92 S CB -0.308 62.896 63.200 0.006 0.000 0.818 92 S HN 0.603 8.922 8.310 0.014 0.000 0.472 93 A N 1.183 124.015 122.820 0.019 0.000 1.902 93 A HA -0.170 nan 4.320 nan 0.000 0.217 93 A C 1.758 179.359 177.584 0.028 0.000 1.181 93 A CA 2.796 54.848 52.037 0.025 0.000 0.623 93 A CB -0.986 18.035 19.000 0.035 0.000 0.818 93 A HN 0.141 8.295 8.150 0.023 0.011 0.443 94 A N -1.384 121.458 122.820 0.038 0.000 1.898 94 A HA -0.287 nan 4.320 nan 0.000 0.216 94 A C 1.986 179.525 177.584 -0.076 0.000 1.181 94 A CA 2.850 54.892 52.037 0.008 0.000 0.620 94 A CB -0.697 18.308 19.000 0.009 0.000 0.819 94 A HN -0.498 7.681 8.150 0.048 0.000 0.442 95 I N -1.410 119.124 120.570 -0.059 0.000 2.226 95 I HA -0.599 nan 4.170 nan 0.000 0.245 95 I C 1.759 177.863 176.117 -0.021 0.000 1.100 95 I CA 4.141 65.410 61.300 -0.051 0.000 1.374 95 I CB -0.348 37.634 38.000 -0.029 0.000 1.057 95 I HN -0.498 7.690 8.210 -0.038 0.000 0.413 96 R N -0.648 119.847 120.500 -0.008 0.000 2.096 96 R HA -0.449 nan 4.340 nan 0.000 0.235 96 R C 2.046 178.347 176.300 0.001 0.000 1.127 96 R CA 4.026 60.129 56.100 0.004 0.000 0.968 96 R CB -0.262 30.042 30.300 0.007 0.000 0.861 96 R HN -0.090 8.175 8.270 -0.007 0.000 0.440 97 E N -0.309 119.886 120.200 -0.009 0.000 2.051 97 E HA -0.284 nan 4.350 nan 0.000 0.192 97 E C 2.211 178.782 176.600 -0.049 0.000 0.991 97 E CA 2.773 59.163 56.400 -0.016 0.000 0.799 97 E CB -0.474 29.229 29.700 0.004 0.000 0.748 97 E HN -0.473 7.783 8.360 -0.008 0.099 0.449 98 M N 0.189 119.743 119.600 -0.077 0.000 2.175 98 M HA -0.317 nan 4.480 nan 0.000 0.264 98 M C 2.050 178.339 176.300 -0.018 0.000 1.063 98 M CA 3.867 59.091 55.300 -0.127 0.000 1.119 98 M CB 0.039 32.550 32.600 -0.147 0.000 1.377 98 M HN -0.402 7.841 8.290 -0.080 0.000 0.415 99 L N -2.222 119.050 121.223 0.082 0.000 2.046 99 L HA -0.416 nan 4.340 nan 0.000 0.208 99 L C 2.055 178.996 176.870 0.119 0.000 1.077 99 L CA 2.901 57.841 54.840 0.167 0.000 0.747 99 L CB -0.476 41.635 42.059 0.086 0.000 0.896 99 L HN 0.288 8.541 8.230 0.039 0.000 0.432 100 G N -1.654 107.172 108.800 0.043 0.000 2.422 100 G HA2 -0.341 nan 3.960 nan 0.000 0.218 100 G HA3 -0.341 nan 3.960 nan 0.000 0.218 100 G C 1.087 175.994 174.900 0.010 0.000 1.146 100 G CA 2.076 47.192 45.100 0.027 0.000 0.769 100 G HN -0.087 8.142 8.290 0.024 0.076 0.547 101 L N 1.176 122.366 121.223 -0.054 0.000 2.109 101 L HA -0.321 nan 4.340 nan 0.000 0.207 101 L C 2.084 178.902 176.870 -0.085 0.000 1.086 101 L CA 2.673 57.443 54.840 -0.117 0.000 0.760 101 L CB -0.177 41.738 42.059 -0.240 0.000 0.910 101 L HN -0.529 7.547 8.230 -0.075 0.109 0.437 102 F N -0.856 119.088 119.950 -0.009 0.000 2.134 102 F HA -0.455 nan 4.527 nan 0.000 0.299 102 F C 2.390 178.195 175.800 0.009 0.000 1.097 102 F CA 4.236 62.234 58.000 -0.003 0.000 1.264 102 F CB -0.797 38.191 39.000 -0.021 0.000 1.001 102 F HN -0.276 7.991 8.300 -0.054 0.000 0.479 103 Q N -1.433 118.481 119.800 0.191 0.000 2.079 103 Q HA -0.399 nan 4.340 nan 0.000 0.200 103 Q C 2.618 178.670 176.000 0.087 0.000 0.974 103 Q CA 3.563 59.434 55.803 0.113 0.000 0.840 103 Q CB -0.269 28.517 28.738 0.080 0.000 0.898 103 Q HN 0.107 8.490 8.270 0.188 0.000 0.430 104 Q N -0.395 119.447 119.800 0.071 0.000 2.124 104 Q HA -0.348 nan 4.340 nan 0.000 0.202 104 Q C 2.346 178.399 176.000 0.089 0.000 0.977 104 Q CA 2.982 58.822 55.803 0.061 0.000 0.850 104 Q CB -0.175 28.584 28.738 0.035 0.000 0.901 104 Q HN 0.101 8.233 8.270 0.061 0.175 0.429 105 A N -0.395 122.488 122.820 0.105 0.000 1.877 105 A HA -0.347 nan 4.320 nan 0.000 0.216 105 A C 1.978 179.629 177.584 0.112 0.000 1.186 105 A CA 3.131 55.247 52.037 0.133 0.000 0.620 105 A CB -0.833 18.255 19.000 0.147 0.000 0.822 105 A HN 0.253 8.384 8.150 0.094 0.076 0.443 106 N N -3.659 115.105 118.700 0.107 0.000 2.166 106 N HA -0.276 nan 4.740 nan 0.000 0.186 106 N C 1.696 177.242 175.510 0.059 0.000 1.019 106 N CA 2.806 55.902 53.050 0.077 0.000 0.856 106 N CB 0.245 38.776 38.487 0.074 0.000 0.993 106 N HN -0.154 8.302 8.380 0.127 0.000 0.426 107 T N 0.456 115.049 114.554 0.064 0.000 2.852 107 T HA -0.094 nan 4.350 nan 0.000 0.256 107 T C 1.132 175.867 174.700 0.059 0.000 1.038 107 T CA 2.576 64.708 62.100 0.053 0.000 1.141 107 T CB 0.094 68.992 68.868 0.049 0.000 0.869 107 T HN -0.378 7.893 8.240 0.073 0.012 0.439 108 K N 0.550 121.000 120.400 0.082 0.000 2.057 108 K HA -0.140 nan 4.320 nan 0.000 0.206 108 K C 0.069 176.726 176.600 0.095 0.000 1.050 108 K CA 2.593 58.945 56.287 0.108 0.000 0.935 108 K CB 1.025 33.624 32.500 0.165 0.000 0.715 108 K HN 0.005 8.309 8.250 0.090 0.000 0.439 109 c N -0.769 117.877 118.600 0.075 0.000 3.188 109 c HA 0.528 nan 4.570 nan 0.000 0.230 109 c C -1.374 172.717 174.090 0.001 0.000 1.239 109 c CA -3.174 53.163 56.329 0.012 0.000 1.494 109 c CB -1.200 41.280 42.510 -0.051 0.000 1.798 109 c HN -0.024 8.260 8.230 0.089 0.000 0.458 110 P HA -0.181 nan 4.420 nan 0.000 0.221 110 P C -0.191 177.102 177.300 -0.012 0.000 1.145 110 P CA 2.251 65.354 63.100 0.004 0.000 0.795 110 P CB -0.075 31.629 31.700 0.006 0.000 0.775 111 D N -2.463 117.918 120.400 -0.032 0.000 2.349 111 D HA 0.046 nan 4.640 nan 0.000 0.214 111 D C -0.996 175.265 176.300 -0.066 0.000 1.063 111 D CA -0.354 53.619 54.000 -0.044 0.000 0.847 111 D CB -0.617 40.154 40.800 -0.048 0.000 0.933 111 D HN 0.205 8.513 8.370 -0.037 0.039 0.513 112 A N -0.058 122.717 122.820 -0.074 0.000 2.371 112 A HA 0.307 nan 4.320 nan 0.000 0.257 112 A C -0.138 177.408 177.584 -0.062 0.000 1.089 112 A CA -0.085 51.891 52.037 -0.102 0.000 0.794 112 A CB 0.629 19.553 19.000 -0.126 0.000 1.029 112 A HN -0.565 7.491 8.150 -0.057 0.060 0.488 113 T N 4.102 118.605 114.554 -0.085 0.000 2.806 113 T HA 0.300 nan 4.350 nan 0.000 0.290 113 T C -0.762 173.932 174.700 -0.009 0.000 0.966 113 T CA 0.623 62.692 62.100 -0.051 0.000 1.060 113 T CB 0.479 69.294 68.868 -0.089 0.000 0.927 113 T HN 0.398 8.558 8.240 -0.133 0.000 0.485 114 L N 5.098 126.356 121.223 0.058 0.000 2.344 114 L HA 1.028 nan 4.340 nan 0.000 0.272 114 L C -1.324 175.654 176.870 0.181 0.000 1.035 114 L CA -1.062 53.862 54.840 0.139 0.000 0.807 114 L CB 1.586 43.764 42.059 0.199 0.000 1.237 114 L HN 0.138 8.401 8.230 0.056 0.000 0.442 115 I N -6.159 114.577 120.570 0.276 0.000 2.894 115 I HA 0.930 nan 4.170 nan 0.000 0.302 115 I C -2.325 174.067 176.117 0.459 0.000 1.188 115 I CA -1.650 59.868 61.300 0.363 0.000 1.014 115 I CB 3.862 42.080 38.000 0.364 0.000 1.242 115 I HN 0.470 8.858 8.210 0.296 0.000 0.430 116 A N 0.274 123.353 122.820 0.431 0.000 2.569 116 A HA 0.982 nan 4.320 nan 0.000 0.290 116 A C -2.202 175.594 177.584 0.353 0.000 1.136 116 A CA -1.579 50.614 52.037 0.261 0.000 0.710 116 A CB 3.648 22.793 19.000 0.241 0.000 1.303 116 A HN 0.435 8.834 8.150 0.415 0.000 0.413 117 G N -3.471 105.435 108.800 0.178 0.000 2.576 117 G HA2 0.703 nan 3.960 nan 0.000 0.290 117 G HA3 0.703 nan 3.960 nan 0.000 0.290 117 G C -2.701 172.196 174.900 -0.006 0.000 1.442 117 G CA 0.004 45.295 45.100 0.318 0.000 0.792 117 G HN -0.137 8.118 8.290 -0.059 0.000 0.491 118 G N -2.669 106.151 108.800 0.034 0.000 2.632 118 G HA2 0.615 nan 3.960 nan 0.000 0.292 118 G HA3 0.615 nan 3.960 nan 0.000 0.292 118 G C -3.576 171.447 174.900 0.204 0.000 1.465 118 G CA 0.296 45.274 45.100 -0.205 0.000 0.824 118 G HN -0.111 8.311 8.290 0.219 0.000 0.509 119 Y N 2.640 122.947 120.300 0.011 0.000 2.391 119 Y HA 0.686 nan 4.550 nan 0.000 0.341 119 Y C -0.998 174.970 175.900 0.113 0.000 0.965 119 Y CA -2.606 55.582 58.100 0.147 0.000 1.067 119 Y CB 2.150 40.691 38.460 0.135 0.000 1.199 119 Y HN -0.138 8.137 8.280 -0.009 0.000 0.450 120 S N 8.480 124.070 115.700 -0.183 0.000 4.114 120 S HA -0.565 nan 4.470 nan 0.000 0.618 120 S C 0.827 175.414 174.600 -0.021 0.000 1.937 120 S CA 2.920 61.014 58.200 -0.177 0.000 4.228 120 S CB -0.887 61.956 63.200 -0.594 0.000 0.216 120 S HN 0.776 9.156 8.310 0.118 0.000 0.528 121 Q N 4.244 124.029 119.800 -0.025 0.000 2.181 121 Q HA -0.305 nan 4.340 nan 0.000 0.205 121 Q C 1.794 177.814 176.000 0.033 0.000 0.980 121 Q CA 2.827 58.658 55.803 0.047 0.000 0.862 121 Q CB -0.306 28.498 28.738 0.110 0.000 0.905 121 Q HN 0.589 8.818 8.270 -0.069 0.000 0.429 122 G N -2.791 106.027 108.800 0.031 0.000 2.448 122 G HA2 -0.268 nan 3.960 nan 0.000 0.219 122 G HA3 -0.268 nan 3.960 nan 0.000 0.219 122 G C 0.358 175.197 174.900 -0.100 0.000 1.127 122 G CA 1.442 46.495 45.100 -0.079 0.000 0.766 122 G HN 0.156 8.459 8.290 0.034 0.008 0.552 123 A N 1.843 124.665 122.820 0.003 0.000 1.929 123 A HA -0.105 nan 4.320 nan 0.000 0.216 123 A C 1.696 179.334 177.584 0.090 0.000 1.176 123 A CA 2.681 54.736 52.037 0.031 0.000 0.628 123 A CB -0.708 18.379 19.000 0.146 0.000 0.816 123 A HN -0.269 7.665 8.150 0.035 0.237 0.444 124 A N -0.675 122.230 122.820 0.141 0.000 1.898 124 A HA -0.227 nan 4.320 nan 0.000 0.216 124 A C 1.704 179.303 177.584 0.024 0.000 1.181 124 A CA 2.870 54.989 52.037 0.137 0.000 0.620 124 A CB -0.674 18.366 19.000 0.067 0.000 0.819 124 A HN -0.482 7.662 8.150 0.114 0.075 0.442 125 L N -1.033 120.148 121.223 -0.070 0.000 2.017 125 L HA -0.347 nan 4.340 nan 0.000 0.208 125 L C 1.625 178.422 176.870 -0.121 0.000 1.073 125 L CA 2.735 57.478 54.840 -0.162 0.000 0.745 125 L CB -0.762 41.065 42.059 -0.387 0.000 0.894 125 L HN 0.183 8.369 8.230 -0.073 0.000 0.432 126 A N -1.721 121.028 122.820 -0.119 0.000 1.902 126 A HA -0.385 nan 4.320 nan 0.000 0.217 126 A C 1.823 179.360 177.584 -0.079 0.000 1.181 126 A CA 3.197 55.184 52.037 -0.084 0.000 0.623 126 A CB -1.087 17.846 19.000 -0.110 0.000 0.818 126 A HN 0.125 8.088 8.150 -0.132 0.108 0.443 127 A N -2.105 120.676 122.820 -0.065 0.000 1.898 127 A HA -0.285 nan 4.320 nan 0.000 0.216 127 A C 1.945 179.517 177.584 -0.020 0.000 1.181 127 A CA 2.855 54.870 52.037 -0.037 0.000 0.620 127 A CB -0.652 18.419 19.000 0.118 0.000 0.819 127 A HN -0.039 8.086 8.150 -0.042 0.000 0.442 128 A N -2.025 120.792 122.820 -0.005 0.000 1.898 128 A HA -0.293 nan 4.320 nan 0.000 0.216 128 A C 2.245 179.813 177.584 -0.026 0.000 1.181 128 A CA 2.991 55.021 52.037 -0.012 0.000 0.620 128 A CB -0.692 18.300 19.000 -0.014 0.000 0.819 128 A HN 0.253 8.403 8.150 0.001 0.000 0.442 129 S N -0.179 115.507 115.700 -0.024 0.000 2.356 129 S HA -0.338 nan 4.470 nan 0.000 0.223 129 S C 2.092 176.652 174.600 -0.066 0.000 1.032 129 S CA 4.509 62.713 58.200 0.007 0.000 1.005 129 S CB -0.139 63.130 63.200 0.115 0.000 0.867 129 S HN -0.130 8.162 8.310 -0.029 0.000 0.449 130 I N 1.242 121.728 120.570 -0.140 0.000 2.286 130 I HA -0.526 nan 4.170 nan 0.000 0.248 130 I C 1.287 177.305 176.117 -0.165 0.000 1.115 130 I CA 4.167 65.300 61.300 -0.278 0.000 1.392 130 I CB -0.188 37.568 38.000 -0.407 0.000 1.065 130 I HN -0.035 8.113 8.210 -0.103 0.000 0.418 131 E N 0.443 120.588 120.200 -0.091 0.000 2.077 131 E HA -0.376 nan 4.350 nan 0.000 0.193 131 E C 2.571 179.149 176.600 -0.037 0.000 0.989 131 E CA 3.465 59.841 56.400 -0.040 0.000 0.800 131 E CB -0.217 29.475 29.700 -0.013 0.000 0.746 131 E HN -0.294 8.016 8.360 -0.083 0.000 0.452 132 D N -1.355 119.021 120.400 -0.041 0.000 2.323 132 D HA -0.100 nan 4.640 nan 0.000 0.209 132 D C 1.004 177.281 176.300 -0.038 0.000 0.973 132 D CA 0.885 54.868 54.000 -0.029 0.000 0.874 132 D CB 0.228 41.018 40.800 -0.016 0.000 0.930 132 D HN -0.522 7.738 8.370 -0.045 0.083 0.521 133 L N 1.220 122.399 121.223 -0.074 0.000 2.506 133 L HA -0.228 nan 4.340 nan 0.000 0.281 133 L C -1.168 175.664 176.870 -0.064 0.000 1.228 133 L CA 0.146 54.930 54.840 -0.093 0.000 0.850 133 L CB 0.781 42.711 42.059 -0.216 0.000 1.110 133 L HN -0.613 7.414 8.230 -0.098 0.144 0.496 134 D N 0.634 121.006 120.400 -0.046 0.000 2.455 134 D HA -0.016 nan 4.640 nan 0.000 0.241 134 D C 1.085 177.362 176.300 -0.037 0.000 1.138 134 D CA 0.618 54.601 54.000 -0.028 0.000 0.877 134 D CB 1.244 42.035 40.800 -0.014 0.000 1.187 134 D HN -0.093 8.253 8.370 -0.041 0.000 0.451 135 S N 6.991 122.676 115.700 -0.024 0.000 2.387 135 S HA -0.348 nan 4.470 nan 0.000 0.230 135 S C 1.488 176.078 174.600 -0.017 0.000 1.035 135 S CA 3.232 61.421 58.200 -0.018 0.000 1.014 135 S CB -0.031 63.163 63.200 -0.009 0.000 0.836 135 S HN 0.249 8.549 8.310 -0.017 0.000 0.466 136 A N 0.926 123.738 122.820 -0.014 0.000 1.972 136 A HA -0.184 nan 4.320 nan 0.000 0.219 136 A C 1.164 178.741 177.584 -0.012 0.000 1.169 136 A CA 2.515 54.546 52.037 -0.010 0.000 0.635 136 A CB -0.612 18.386 19.000 -0.005 0.000 0.810 136 A HN -0.372 7.948 8.150 -0.013 -0.177 0.446 137 I N -3.420 117.135 120.570 -0.025 0.000 2.494 137 I HA -0.191 nan 4.170 nan 0.000 0.250 137 I C 2.122 178.190 176.117 -0.081 0.000 1.112 137 I CA 2.382 63.660 61.300 -0.036 0.000 1.438 137 I CB 0.287 38.265 38.000 -0.036 0.000 1.111 137 I HN -0.706 7.361 8.210 -0.030 0.126 0.431 138 R N 1.142 121.577 120.500 -0.108 0.000 2.091 138 R HA -0.399 nan 4.340 nan 0.000 0.238 138 R C 2.249 178.559 176.300 0.017 0.000 1.136 138 R CA 3.838 59.871 56.100 -0.111 0.000 0.959 138 R CB -0.254 30.005 30.300 -0.067 0.000 0.856 138 R HN 0.098 8.313 8.270 -0.093 0.000 0.437 139 D N -1.392 119.018 120.400 0.016 0.000 2.350 139 D HA -0.096 nan 4.640 nan 0.000 0.216 139 D C 1.437 177.753 176.300 0.028 0.000 0.968 139 D CA 2.576 56.592 54.000 0.026 0.000 0.894 139 D CB -0.806 39.995 40.800 0.002 0.000 0.909 139 D HN 0.064 8.424 8.370 -0.005 0.006 0.520 140 K N -1.322 119.092 120.400 0.023 0.000 2.426 140 K HA -0.006 nan 4.320 nan 0.000 0.193 140 K C -0.300 176.336 176.600 0.061 0.000 1.028 140 K CA 0.340 56.645 56.287 0.029 0.000 1.047 140 K CB 0.680 33.194 32.500 0.025 0.000 0.821 140 K HN -0.349 7.722 8.250 0.006 0.183 0.513 141 I N 0.852 121.478 120.570 0.093 0.000 2.329 141 I HA -0.092 nan 4.170 nan 0.000 0.295 141 I C 0.140 176.383 176.117 0.210 0.000 1.109 141 I CA -0.165 61.227 61.300 0.155 0.000 1.297 141 I CB -0.864 37.201 38.000 0.108 0.000 1.433 141 I HN -0.363 7.733 8.210 0.083 0.165 0.509 142 A N 9.073 131.974 122.820 0.135 0.000 2.067 142 A HA -0.068 nan 4.320 nan 0.000 0.219 142 A C -0.679 176.967 177.584 0.103 0.000 1.158 142 A CA 1.643 53.727 52.037 0.078 0.000 0.661 142 A CB 0.271 19.281 19.000 0.018 0.000 0.801 142 A HN 0.540 8.759 8.150 0.115 0.000 0.452 143 G N -6.011 102.919 108.800 0.217 0.000 2.702 143 G HA2 0.091 nan 3.960 nan 0.000 0.296 143 G HA3 0.091 nan 3.960 nan 0.000 0.296 143 G C -2.750 172.397 174.900 0.412 0.000 1.463 143 G CA -0.084 45.197 45.100 0.302 0.000 0.890 143 G HN -0.854 7.552 8.290 0.242 0.029 0.534 144 T N 3.325 118.172 114.554 0.487 0.000 2.921 144 T HA 0.771 nan 4.350 nan 0.000 0.297 144 T C -1.530 173.303 174.700 0.222 0.000 1.013 144 T CA -0.376 61.903 62.100 0.299 0.000 0.990 144 T CB 2.757 71.668 68.868 0.072 0.000 1.023 144 T HN 0.412 9.018 8.240 0.609 0.000 0.447 145 V N 1.247 121.270 119.914 0.182 0.000 2.459 145 V HA 1.105 nan 4.120 nan 0.000 0.295 145 V C -2.071 173.934 176.094 -0.148 0.000 1.029 145 V CA -2.720 59.572 62.300 -0.014 0.000 0.874 145 V CB 1.225 33.088 31.823 0.067 0.000 0.985 145 V HN 0.538 8.895 8.190 0.280 0.000 0.438 146 L N 3.463 124.504 121.223 -0.303 0.000 2.356 146 L HA 0.812 nan 4.340 nan 0.000 0.277 146 L C -1.269 175.460 176.870 -0.234 0.000 0.996 146 L CA -1.236 53.450 54.840 -0.257 0.000 0.822 146 L CB 2.768 44.564 42.059 -0.438 0.000 1.256 146 L HN 0.549 8.578 8.230 -0.335 0.000 0.413 147 F N 0.545 120.539 119.950 0.073 0.000 2.469 147 F HA 0.538 nan 4.527 nan 0.000 0.332 147 F C 0.566 176.285 175.800 -0.134 0.000 1.103 147 F CA -1.510 56.394 58.000 -0.160 0.000 0.979 147 F CB 1.541 40.362 39.000 -0.299 0.000 1.137 147 F HN 0.721 9.213 8.300 0.319 0.000 0.463 148 G N 3.250 111.963 108.800 -0.146 0.000 2.395 148 G HA2 -0.548 nan 3.960 nan 0.000 0.300 148 G HA3 -0.548 nan 3.960 nan 0.000 0.300 148 G C -0.987 174.123 174.900 0.350 0.000 0.998 148 G CA 0.708 45.980 45.100 0.286 0.000 1.046 148 G HN 0.568 8.621 8.290 -0.394 0.000 0.513 149 Y N 1.290 121.662 120.300 0.119 0.000 2.754 149 Y HA -0.190 nan 4.550 nan 0.000 0.349 149 Y C 0.419 176.355 175.900 0.059 0.000 1.179 149 Y CA -2.129 56.012 58.100 0.068 0.000 1.538 149 Y CB -0.197 38.282 38.460 0.031 0.000 1.200 149 Y HN -0.580 7.907 8.280 0.345 0.000 0.522 150 T N 4.178 118.773 114.554 0.068 0.000 2.977 150 T HA -0.223 nan 4.350 nan 0.000 0.271 150 T C 0.065 174.613 174.700 -0.253 0.000 1.105 150 T CA 1.908 63.960 62.100 -0.079 0.000 1.116 150 T CB -0.422 68.427 68.868 -0.032 0.000 0.878 150 T HN 0.035 8.394 8.240 0.200 0.000 0.509 151 K N -1.915 118.135 120.400 -0.582 0.000 2.498 151 K HA 0.246 nan 4.320 nan 0.000 0.207 151 K C -0.124 175.952 176.600 -0.873 0.000 1.033 151 K CA -1.447 54.471 56.287 -0.614 0.000 1.138 151 K CB -0.959 31.284 32.500 -0.429 0.000 0.860 151 K HN -0.353 7.396 8.250 -0.767 0.041 0.490 152 N N 1.716 119.900 118.700 -0.859 0.000 2.043 152 N HA -0.337 nan 4.740 nan 0.000 0.193 152 N C 0.961 176.358 175.510 -0.188 0.000 1.037 152 N CA 4.153 56.936 53.050 -0.444 0.000 0.851 152 N CB -0.038 38.390 38.487 -0.100 0.000 1.027 152 N HN -0.393 7.506 8.380 -0.671 0.078 0.422 153 L N -1.496 119.639 121.223 -0.147 0.000 2.027 153 L HA -0.269 nan 4.340 nan 0.000 0.206 153 L C 2.377 179.199 176.870 -0.080 0.000 1.074 153 L CA 3.400 58.193 54.840 -0.079 0.000 0.745 153 L CB -0.378 41.645 42.059 -0.059 0.000 0.898 153 L HN 0.137 8.270 8.230 -0.162 0.000 0.433 154 Q N -1.603 118.130 119.800 -0.112 0.000 2.096 154 Q HA -0.354 nan 4.340 nan 0.000 0.204 154 Q C 1.011 176.972 176.000 -0.065 0.000 0.982 154 Q CA 2.979 58.731 55.803 -0.085 0.000 0.850 154 Q CB -0.308 28.372 28.738 -0.097 0.000 0.901 154 Q HN 0.310 8.490 8.270 -0.148 0.000 0.422 155 N N -4.101 114.548 118.700 -0.085 0.000 2.270 155 N HA 0.127 nan 4.740 nan 0.000 0.198 155 N C -0.992 174.533 175.510 0.024 0.000 1.117 155 N CA -0.562 52.480 53.050 -0.012 0.000 0.845 155 N CB 0.805 39.316 38.487 0.040 0.000 0.980 155 N HN -0.101 8.181 8.380 -0.163 0.000 0.486 156 R N -3.414 117.086 120.500 -0.001 0.000 3.525 156 R HA -0.393 nan 4.340 nan 0.000 0.276 156 R C 0.338 176.669 176.300 0.052 0.000 1.116 156 R CA 0.369 56.479 56.100 0.018 0.000 0.745 156 R CB -2.993 27.317 30.300 0.016 0.000 1.185 156 R HN -0.156 7.897 8.270 -0.032 0.198 0.454 157 G N -4.293 104.562 108.800 0.092 0.000 2.153 157 G HA2 -0.409 nan 3.960 nan 0.000 0.252 157 G HA3 -0.409 nan 3.960 nan 0.000 0.252 157 G C -0.635 174.369 174.900 0.172 0.000 0.994 157 G CA 0.457 45.653 45.100 0.159 0.000 0.698 157 G HN 0.542 8.763 8.290 0.056 0.103 0.521 158 R N -1.790 118.827 120.500 0.195 0.000 2.919 158 R HA 0.367 nan 4.340 nan 0.000 0.260 158 R C -1.522 174.895 176.300 0.196 0.000 1.067 158 R CA -2.475 53.714 56.100 0.148 0.000 1.003 158 R CB 2.740 33.098 30.300 0.097 0.000 1.192 158 R HN -0.522 7.715 8.270 0.192 0.148 0.488 159 I N 1.986 122.643 120.570 0.145 0.000 2.362 159 I HA 0.312 nan 4.170 nan 0.000 0.289 159 I C -1.936 174.257 176.117 0.126 0.000 0.994 159 I CA -3.345 58.025 61.300 0.118 0.000 1.158 159 I CB 1.672 39.694 38.000 0.037 0.000 1.315 159 I HN 0.361 8.662 8.210 0.151 0.000 0.451 160 P HA -0.135 nan 4.420 nan 0.000 0.264 160 P C -1.534 175.812 177.300 0.077 0.000 1.183 160 P CA 0.999 64.141 63.100 0.070 0.000 0.763 160 P CB 0.196 31.924 31.700 0.046 0.000 0.807 161 N N -3.870 114.873 118.700 0.071 0.000 2.800 161 N HA -0.457 nan 4.740 nan 0.000 0.250 161 N C -2.010 173.580 175.510 0.133 0.000 1.078 161 N CA 1.350 54.442 53.050 0.070 0.000 0.804 161 N CB -1.332 37.182 38.487 0.045 0.000 1.135 161 N HN 0.261 8.676 8.380 0.058 0.000 0.565 162 Y N 0.313 120.601 120.300 -0.020 0.000 2.425 162 Y HA 0.309 nan 4.550 nan 0.000 0.344 162 Y C -2.553 173.341 175.900 -0.010 0.000 0.969 162 Y CA -2.811 55.275 58.100 -0.023 0.000 1.052 162 Y CB 2.824 41.265 38.460 -0.033 0.000 1.215 162 Y HN -0.679 7.668 8.280 0.179 0.040 0.451 163 P HA -0.030 nan 4.420 nan 0.000 0.268 163 P C -0.429 176.740 177.300 -0.219 0.000 1.205 163 P CA -0.057 62.870 63.100 -0.289 0.000 0.771 163 P CB 0.859 32.377 31.700 -0.302 0.000 0.858 164 A N 4.209 126.975 122.820 -0.089 0.000 1.972 164 A HA -0.241 nan 4.320 nan 0.000 0.219 164 A C 1.910 179.480 177.584 -0.023 0.000 1.169 164 A CA 2.837 54.853 52.037 -0.036 0.000 0.635 164 A CB -0.700 18.288 19.000 -0.020 0.000 0.810 164 A HN 0.435 8.541 8.150 -0.073 0.000 0.446 165 D N -4.706 115.672 120.400 -0.036 0.000 2.310 165 D HA -0.234 nan 4.640 nan 0.000 0.212 165 D C 1.242 177.597 176.300 0.091 0.000 0.965 165 D CA 2.378 56.389 54.000 0.019 0.000 0.879 165 D CB -0.842 39.951 40.800 -0.011 0.000 0.921 165 D HN 0.456 8.772 8.370 -0.066 0.014 0.510 166 R N -2.647 117.857 120.500 0.008 0.000 2.362 166 R HA 0.209 nan 4.340 nan 0.000 0.227 166 R C -0.981 175.541 176.300 0.370 0.000 0.905 166 R CA -0.371 55.792 56.100 0.105 0.000 1.067 166 R CB 0.769 30.935 30.300 -0.223 0.000 1.078 166 R HN -0.677 7.366 8.270 -0.120 0.154 0.516 167 T N 1.051 115.746 114.554 0.235 0.000 2.823 167 T HA 0.537 nan 4.350 nan 0.000 0.279 167 T C -1.394 173.171 174.700 -0.224 0.000 0.998 167 T CA -0.371 61.806 62.100 0.128 0.000 0.994 167 T CB 1.173 70.096 68.868 0.091 0.000 0.960 167 T HN -0.523 7.607 8.240 0.128 0.187 0.448 168 K N 7.085 127.189 120.400 -0.494 0.000 2.507 168 K HA 0.414 nan 4.320 nan 0.000 0.252 168 K C -2.253 173.945 176.600 -0.670 0.000 0.943 168 K CA -1.008 54.773 56.287 -0.842 0.000 0.808 168 K CB 3.404 34.970 32.500 -1.557 0.000 1.142 168 K HN 0.559 8.621 8.250 -0.313 0.000 0.426 169 V N 5.338 124.894 119.914 -0.596 0.000 2.435 169 V HA 0.619 nan 4.120 nan 0.000 0.290 169 V C -0.573 175.202 176.094 -0.531 0.000 1.030 169 V CA -1.099 60.949 62.300 -0.420 0.000 0.881 169 V CB 1.019 32.752 31.823 -0.151 0.000 0.983 169 V HN 0.294 8.134 8.190 -0.583 0.000 0.445 170 F N 6.890 126.761 119.950 -0.133 0.000 2.347 170 F HA 0.308 nan 4.527 nan 0.000 0.366 170 F C -1.605 174.311 175.800 0.193 0.000 1.107 170 F CA -1.549 56.478 58.000 0.045 0.000 1.058 170 F CB 1.590 40.638 39.000 0.080 0.000 1.236 170 F HN 0.913 9.175 8.300 -0.063 0.000 0.456 171 c N 5.684 124.513 118.600 0.383 0.000 2.356 171 c HA 0.330 nan 4.570 nan 0.000 0.324 171 c C -1.055 173.264 174.090 0.382 0.000 1.167 171 c CA -1.569 55.006 56.329 0.410 0.000 1.420 171 c CB 0.885 43.542 42.510 0.245 0.000 2.036 171 c HN 0.544 8.935 8.230 0.268 0.000 0.435 172 N N 6.898 125.869 118.700 0.451 0.000 2.508 172 N HA 0.053 nan 4.740 nan 0.000 0.264 172 N C 0.371 175.974 175.510 0.154 0.000 1.216 172 N CA 0.080 53.254 53.050 0.208 0.000 0.943 172 N CB 1.296 39.789 38.487 0.010 0.000 1.113 172 N HN 0.350 9.165 8.380 0.725 0.000 0.447 173 T N 1.452 116.065 114.554 0.099 0.000 2.888 173 T HA -0.085 nan 4.350 nan 0.000 0.301 173 T C 0.947 175.686 174.700 0.066 0.000 1.001 173 T CA 2.337 64.483 62.100 0.075 0.000 1.147 173 T CB 0.062 68.962 68.868 0.054 0.000 0.931 173 T HN 0.357 8.650 8.240 0.088 0.000 0.541 174 G N 7.274 116.114 108.800 0.066 0.000 2.195 174 G HA2 -0.335 nan 3.960 nan 0.000 0.246 174 G HA3 -0.335 nan 3.960 nan 0.000 0.246 174 G C -1.191 173.757 174.900 0.080 0.000 0.984 174 G CA -0.294 44.841 45.100 0.059 0.000 0.633 174 G HN 0.361 8.692 8.290 0.067 0.000 0.525 175 D N 1.961 122.434 120.400 0.122 0.000 2.422 175 D HA 0.170 nan 4.640 nan 0.000 0.227 175 D C 1.011 177.379 176.300 0.113 0.000 1.190 175 D CA -1.520 52.586 54.000 0.175 0.000 0.905 175 D CB -0.409 40.593 40.800 0.336 0.000 1.034 175 D HN -0.362 8.023 8.370 0.130 0.063 0.507 176 L N 5.196 126.451 121.223 0.053 0.000 2.187 176 L HA -0.374 nan 4.340 nan 0.000 0.213 176 L C 1.373 178.234 176.870 -0.014 0.000 1.100 176 L CA 2.425 57.273 54.840 0.013 0.000 0.765 176 L CB -0.406 41.650 42.059 -0.006 0.000 0.904 176 L HN -0.074 8.189 8.230 0.054 0.000 0.437 177 V N -5.595 114.292 119.914 -0.045 0.000 2.913 177 V HA -0.182 nan 4.120 nan 0.000 0.260 177 V C 1.770 177.855 176.094 -0.015 0.000 1.098 177 V CA 2.569 64.826 62.300 -0.071 0.000 1.121 177 V CB -1.292 30.428 31.823 -0.172 0.000 0.714 177 V HN -0.456 7.875 8.190 -0.055 -0.174 0.487 178 c N -1.557 117.073 118.600 0.049 0.000 2.539 178 c HA -0.000 nan 4.570 nan 0.000 0.268 178 c C 0.464 174.562 174.090 0.013 0.000 1.395 178 c CA 1.397 57.760 56.329 0.055 0.000 1.757 178 c CB -0.911 41.681 42.510 0.136 0.000 1.851 178 c HN -0.279 7.852 8.230 0.080 0.147 0.545 179 T N -4.625 109.934 114.554 0.007 0.000 3.248 179 T HA 0.199 nan 4.350 nan 0.000 0.271 179 T C 0.980 175.667 174.700 -0.022 0.000 1.005 179 T CA -1.315 60.783 62.100 -0.003 0.000 0.902 179 T CB -0.479 68.396 68.868 0.011 0.000 1.102 179 T HN -0.498 7.585 8.240 0.012 0.165 0.548 180 G N 0.990 109.765 108.800 -0.041 0.000 2.157 180 G HA2 -0.368 nan 3.960 nan 0.000 0.239 180 G HA3 -0.368 nan 3.960 nan 0.000 0.239 180 G C -0.925 173.949 174.900 -0.043 0.000 0.982 180 G CA -0.129 44.942 45.100 -0.048 0.000 0.650 180 G HN -0.278 7.921 8.290 -0.051 0.061 0.527 181 S N -0.653 115.022 115.700 -0.042 0.000 2.718 181 S HA 0.315 nan 4.470 nan 0.000 0.300 181 S C -0.463 174.101 174.600 -0.060 0.000 1.117 181 S CA -1.656 56.519 58.200 -0.042 0.000 1.002 181 S CB 1.379 64.560 63.200 -0.031 0.000 1.092 181 S HN -0.442 7.802 8.310 -0.040 0.041 0.542 182 L N 2.422 123.611 121.223 -0.057 0.000 3.066 182 L HA 0.253 nan 4.340 nan 0.000 0.265 182 L C -1.235 175.592 176.870 -0.073 0.000 1.232 182 L CA -0.584 54.213 54.840 -0.072 0.000 1.031 182 L CB 0.679 42.707 42.059 -0.053 0.000 1.379 182 L HN 0.339 8.543 8.230 -0.044 0.000 0.563 183 I N 1.094 121.625 120.570 -0.065 0.000 2.428 183 I HA -0.017 nan 4.170 nan 0.000 0.289 183 I C -0.492 175.581 176.117 -0.073 0.000 1.019 183 I CA -1.213 60.057 61.300 -0.049 0.000 1.351 183 I CB 0.316 38.300 38.000 -0.026 0.000 1.412 183 I HN -0.663 7.433 8.210 -0.060 0.077 0.513 184 V N 7.199 127.085 119.914 -0.046 0.000 2.334 184 V HA 0.090 nan 4.120 nan 0.000 0.267 184 V C -1.032 175.087 176.094 0.042 0.000 1.040 184 V CA -0.265 62.022 62.300 -0.021 0.000 0.866 184 V CB -0.229 31.616 31.823 0.036 0.000 1.019 184 V HN 0.291 8.467 8.190 -0.024 0.000 0.468 185 A N 7.864 130.723 122.820 0.066 0.000 2.309 185 A HA 0.419 nan 4.320 nan 0.000 0.317 185 A C -0.055 177.596 177.584 0.111 0.000 1.134 185 A CA -1.260 50.821 52.037 0.073 0.000 0.866 185 A CB 1.899 20.931 19.000 0.054 0.000 1.329 185 A HN 0.058 8.247 8.150 0.064 0.000 0.477 186 A N -0.924 121.942 122.820 0.075 0.000 1.927 186 A HA -0.178 nan 4.320 nan 0.000 0.220 186 A C -0.476 177.143 177.584 0.059 0.000 1.185 186 A CA 4.027 56.102 52.037 0.063 0.000 0.639 186 A CB -2.366 16.653 19.000 0.032 0.000 0.820 186 A HN 0.701 8.885 8.150 0.056 0.000 0.451 187 P HA -0.193 nan 4.420 nan 0.000 0.221 187 P C 1.278 178.598 177.300 0.034 0.000 1.145 187 P CA 2.371 65.477 63.100 0.009 0.000 0.795 187 P CB -0.322 31.401 31.700 0.038 0.000 0.775 188 H N -0.934 118.195 119.070 0.099 0.000 2.491 188 H HA -0.147 nan 4.556 nan 0.000 0.290 188 H C 0.652 176.194 175.328 0.358 0.000 1.050 188 H CA 2.415 58.644 56.048 0.302 0.000 1.309 188 H CB 0.108 30.023 29.762 0.255 0.000 1.392 188 H HN -0.285 8.013 8.280 0.273 0.146 0.554 189 L N -3.046 118.261 121.223 0.140 0.000 2.741 189 L HA 0.102 nan 4.340 nan 0.000 0.237 189 L C -0.604 176.222 176.870 -0.074 0.000 1.178 189 L CA -0.880 54.000 54.840 0.066 0.000 0.973 189 L CB -0.508 41.602 42.059 0.084 0.000 1.255 189 L HN -0.587 7.566 8.230 0.129 0.155 0.498 190 A N -1.365 121.316 122.820 -0.233 0.000 2.911 190 A HA 0.329 nan 4.320 nan 0.000 0.304 190 A C -0.337 176.980 177.584 -0.445 0.000 1.144 190 A CA 0.065 51.927 52.037 -0.291 0.000 0.988 190 A CB 0.034 18.894 19.000 -0.234 0.000 1.141 190 A HN -0.840 7.041 8.150 -0.317 0.079 0.552 191 Y N -2.631 117.573 120.300 -0.161 0.000 2.457 191 Y HA 0.014 nan 4.550 nan 0.000 0.263 191 Y C 1.260 176.979 175.900 -0.302 0.000 1.164 191 Y CA -0.438 57.537 58.100 -0.208 0.000 1.274 191 Y CB -0.053 38.223 38.460 -0.307 0.000 1.097 191 Y HN -0.121 7.989 8.280 -0.191 0.055 0.523 192 G N 1.279 109.977 108.800 -0.170 0.000 2.553 192 G HA2 -0.360 nan 3.960 nan 0.000 0.218 192 G HA3 -0.360 nan 3.960 nan 0.000 0.218 192 G C -1.213 173.604 174.900 -0.138 0.000 1.195 192 G CA 2.607 47.602 45.100 -0.174 0.000 0.779 192 G HN 0.617 8.748 8.290 -0.171 0.057 0.577 193 P HA -0.181 nan 4.420 nan 0.000 0.216 193 P C 1.191 178.451 177.300 -0.067 0.000 1.150 193 P CA 2.788 65.849 63.100 -0.064 0.000 0.837 193 P CB -0.293 31.383 31.700 -0.040 0.000 0.786 194 D N -2.500 117.853 120.400 -0.078 0.000 2.117 194 D HA -0.254 nan 4.640 nan 0.000 0.197 194 D C 1.802 178.008 176.300 -0.155 0.000 0.987 194 D CA 3.259 57.155 54.000 -0.174 0.000 0.829 194 D CB -0.733 39.895 40.800 -0.287 0.000 0.961 194 D HN -0.651 7.687 8.370 -0.053 0.000 0.460 195 A N -1.232 121.493 122.820 -0.158 0.000 2.015 195 A HA -0.182 nan 4.320 nan 0.000 0.219 195 A C 1.040 178.565 177.584 -0.098 0.000 1.163 195 A CA 2.331 54.272 52.037 -0.159 0.000 0.646 195 A CB -0.451 18.307 19.000 -0.404 0.000 0.806 195 A HN -0.305 7.719 8.150 -0.210 0.000 0.448 196 R N -3.543 116.899 120.500 -0.097 0.000 2.161 196 R HA -0.076 nan 4.340 nan 0.000 0.213 196 R C 1.012 177.287 176.300 -0.041 0.000 1.055 196 R CA 1.705 57.763 56.100 -0.070 0.000 0.996 196 R CB 0.550 30.809 30.300 -0.067 0.000 0.901 196 R HN -0.464 7.614 8.270 -0.110 0.126 0.456 197 G N -2.012 106.772 108.800 -0.026 0.000 2.451 197 G HA2 0.439 nan 3.960 nan 0.000 0.188 197 G HA3 0.439 nan 3.960 nan 0.000 0.188 197 G C -1.925 173.004 174.900 0.049 0.000 1.512 197 G CA 0.383 45.486 45.100 0.006 0.000 0.679 197 G HN -0.275 7.890 8.290 -0.042 0.100 0.640 198 P HA -0.142 nan 4.420 nan 0.000 0.218 198 P C 1.079 178.555 177.300 0.293 0.000 1.148 198 P CA 2.336 65.558 63.100 0.204 0.000 0.822 198 P CB -0.236 31.650 31.700 0.310 0.000 0.784 199 A N -1.363 121.535 122.820 0.130 0.000 1.841 199 A HA -0.087 nan 4.320 nan 0.000 0.214 199 A C -0.882 176.843 177.584 0.235 0.000 1.195 199 A CA 4.794 56.965 52.037 0.222 0.000 0.611 199 A CB -2.635 16.445 19.000 0.133 0.000 0.835 199 A HN 0.395 8.518 8.150 -0.044 0.000 0.443 200 P HA -0.216 nan 4.420 nan 0.000 0.219 200 P C 1.579 178.921 177.300 0.070 0.000 1.150 200 P CA 2.571 65.697 63.100 0.044 0.000 0.814 200 P CB -0.586 31.094 31.700 -0.033 0.000 0.787 201 E N -0.487 119.774 120.200 0.101 0.000 2.085 201 E HA -0.369 nan 4.350 nan 0.000 0.194 201 E C 1.998 178.682 176.600 0.141 0.000 0.994 201 E CA 3.235 59.692 56.400 0.095 0.000 0.801 201 E CB -0.225 29.542 29.700 0.111 0.000 0.743 201 E HN -0.214 8.200 8.360 0.105 0.009 0.453 202 F N 0.548 120.552 119.950 0.089 0.000 2.102 202 F HA -0.334 nan 4.527 nan 0.000 0.298 202 F C 1.484 177.336 175.800 0.087 0.000 1.105 202 F CA 3.415 61.470 58.000 0.091 0.000 1.239 202 F CB 0.233 39.308 39.000 0.124 0.000 0.991 202 F HN -0.287 8.248 8.300 0.393 0.000 0.474 203 L N -1.251 120.051 121.223 0.132 0.000 2.042 203 L HA -0.506 nan 4.340 nan 0.000 0.210 203 L C 2.218 179.101 176.870 0.022 0.000 1.076 203 L CA 3.535 58.402 54.840 0.046 0.000 0.749 203 L CB -0.334 41.792 42.059 0.112 0.000 0.893 203 L HN -0.266 8.148 8.230 0.307 0.000 0.432 204 I N -1.720 118.879 120.570 0.048 0.000 2.226 204 I HA -0.612 nan 4.170 nan 0.000 0.245 204 I C 1.787 177.926 176.117 0.036 0.000 1.100 204 I CA 4.533 65.886 61.300 0.087 0.000 1.374 204 I CB -0.353 37.599 38.000 -0.081 0.000 1.057 204 I HN 0.257 8.489 8.210 0.037 0.000 0.413 205 E N 0.391 120.558 120.200 -0.055 0.000 2.077 205 E HA -0.405 nan 4.350 nan 0.000 0.193 205 E C 2.520 179.039 176.600 -0.134 0.000 0.989 205 E CA 3.525 59.873 56.400 -0.086 0.000 0.800 205 E CB -0.174 29.465 29.700 -0.101 0.000 0.746 205 E HN -0.318 8.006 8.360 -0.060 0.000 0.452 206 K N -1.789 118.456 120.400 -0.260 0.000 2.148 206 K HA -0.193 nan 4.320 nan 0.000 0.204 206 K C 2.801 179.340 176.600 -0.102 0.000 1.050 206 K CA 2.116 58.252 56.287 -0.251 0.000 0.942 206 K CB -0.373 31.870 32.500 -0.429 0.000 0.724 206 K HN -0.210 7.827 8.250 -0.354 0.000 0.446 207 V N 0.148 120.041 119.914 -0.035 0.000 2.379 207 V HA -0.360 nan 4.120 nan 0.000 0.245 207 V C 2.011 178.111 176.094 0.010 0.000 1.044 207 V CA 4.295 66.592 62.300 -0.006 0.000 1.036 207 V CB -0.589 31.247 31.823 0.020 0.000 0.664 207 V HN -0.009 8.169 8.190 -0.020 0.000 0.453 208 R N -1.430 119.103 120.500 0.054 0.000 2.148 208 R HA -0.304 nan 4.340 nan 0.000 0.227 208 R C 2.348 178.649 176.300 0.001 0.000 1.103 208 R CA 3.250 59.377 56.100 0.045 0.000 0.983 208 R CB -0.404 29.930 30.300 0.056 0.000 0.874 208 R HN 0.201 8.517 8.270 0.076 0.000 0.451 209 A N -0.537 122.269 122.820 -0.024 0.000 1.933 209 A HA -0.178 nan 4.320 nan 0.000 0.218 209 A C 1.251 178.817 177.584 -0.030 0.000 1.175 209 A CA 2.946 54.962 52.037 -0.034 0.000 0.628 209 A CB -0.358 18.608 19.000 -0.057 0.000 0.814 209 A HN -0.048 7.970 8.150 -0.035 0.112 0.444 210 V N -6.896 112.999 119.914 -0.032 0.000 3.125 210 V HA 0.098 nan 4.120 nan 0.000 0.249 210 V C 1.395 177.472 176.094 -0.028 0.000 1.113 210 V CA 1.171 63.453 62.300 -0.030 0.000 1.106 210 V CB 0.168 31.970 31.823 -0.034 0.000 0.768 210 V HN -0.598 7.561 8.190 -0.034 0.010 0.468 211 R N -0.913 119.571 120.500 -0.026 0.000 2.254 211 R HA 0.196 nan 4.340 nan 0.000 0.195 211 R C 0.659 176.952 176.300 -0.012 0.000 0.957 211 R CA 0.018 56.101 56.100 -0.027 0.000 1.024 211 R CB 0.953 31.227 30.300 -0.044 0.000 0.952 211 R HN 0.263 8.519 8.270 -0.023 0.000 0.484 212 G N -0.165 108.633 108.800 -0.003 0.000 2.660 212 G HA2 -0.297 nan 3.960 nan 0.000 0.215 212 G HA3 -0.297 nan 3.960 nan 0.000 0.215 212 G C -2.302 172.609 174.900 0.018 0.000 1.345 212 G CA -0.449 44.653 45.100 0.003 0.000 0.877 212 G HN -0.219 7.967 8.290 -0.004 0.102 0.549 213 S N 0.000 115.711 115.700 0.018 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.218 58.200 0.029 0.000 1.107 213 S CB 0.000 63.214 63.200 0.023 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517