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 1ffb_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScRDVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDDAL 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 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.001 0.000 0.921 17 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 18 T N -2.593 111.966 114.554 0.008 0.000 3.113 18 T HA 0.116 nan 4.350 nan 0.000 0.256 18 T C -0.715 174.003 174.700 0.029 0.000 1.131 18 T CA 0.758 62.869 62.100 0.019 0.000 1.074 18 T CB 0.404 69.284 68.868 0.019 0.000 0.944 18 T HN -0.152 8.091 8.240 0.005 0.000 0.516 19 T N 3.575 118.141 114.554 0.020 0.000 2.840 19 T HA 0.160 nan 4.350 nan 0.000 0.287 19 T C -1.336 173.373 174.700 0.013 0.000 0.991 19 T CA -0.045 62.067 62.100 0.019 0.000 0.964 19 T CB 1.210 70.082 68.868 0.006 0.000 0.954 19 T HN -0.383 7.816 8.240 0.013 0.049 0.438 20 R N 4.780 125.292 120.500 0.020 0.000 2.538 20 R HA 0.243 nan 4.340 nan 0.000 0.292 20 R C -1.769 174.526 176.300 -0.008 0.000 1.008 20 R CA -1.366 54.740 56.100 0.011 0.000 0.896 20 R CB 3.106 33.431 30.300 0.041 0.000 1.187 20 R HN 0.196 8.615 8.270 0.030 -0.131 0.440 21 D N 5.199 125.572 120.400 -0.046 0.000 2.945 21 D HA 0.242 nan 4.640 nan 0.000 0.366 21 D C -0.212 175.995 176.300 -0.154 0.000 1.352 21 D CA -0.079 53.875 54.000 -0.076 0.000 0.810 21 D CB 1.398 42.154 40.800 -0.073 0.000 1.170 21 D HN 0.494 8.830 8.370 -0.057 0.000 0.461 22 D N 1.818 122.117 120.400 -0.168 0.000 2.149 22 D HA -0.248 nan 4.640 nan 0.000 0.198 22 D C 1.888 177.795 176.300 -0.656 0.000 0.990 22 D CA 3.702 57.462 54.000 -0.399 0.000 0.839 22 D CB -0.296 40.336 40.800 -0.279 0.000 0.948 22 D HN 0.227 8.548 8.370 -0.080 0.000 0.460 23 L N -0.610 120.453 121.223 -0.266 0.000 2.027 23 L HA -0.240 nan 4.340 nan 0.000 0.206 23 L C 0.984 177.727 176.870 -0.213 0.000 1.074 23 L CA 3.430 58.189 54.840 -0.135 0.000 0.745 23 L CB -0.295 41.815 42.059 0.085 0.000 0.898 23 L HN -0.349 7.796 8.230 -0.115 0.016 0.433 24 I N -2.300 118.174 120.570 -0.160 0.000 2.226 24 I HA -0.489 nan 4.170 nan 0.000 0.245 24 I C 2.042 178.056 176.117 -0.172 0.000 1.100 24 I CA 3.545 64.770 61.300 -0.124 0.000 1.374 24 I CB -0.299 37.650 38.000 -0.086 0.000 1.057 24 I HN -0.369 7.760 8.210 -0.135 0.000 0.413 25 N N -1.605 116.949 118.700 -0.244 0.000 2.300 25 N HA -0.072 nan 4.740 nan 0.000 0.179 25 N C 1.249 176.563 175.510 -0.328 0.000 1.016 25 N CA 0.677 53.582 53.050 -0.241 0.000 0.876 25 N CB -0.009 38.343 38.487 -0.225 0.000 0.979 25 N HN -0.101 8.122 8.380 -0.262 0.000 0.432 26 G N 0.859 109.274 108.800 -0.641 0.000 2.321 26 G HA2 -0.212 nan 3.960 nan 0.000 0.237 26 G HA3 -0.212 nan 3.960 nan 0.000 0.237 26 G C -1.867 172.900 174.900 -0.222 0.000 1.282 26 G CA -0.070 44.521 45.100 -0.848 0.000 0.886 26 G HN -0.318 7.414 8.290 -0.767 0.098 0.528 27 N N 1.899 120.611 118.700 0.021 0.000 2.452 27 N HA -0.095 nan 4.740 nan 0.000 0.266 27 N C 1.389 177.061 175.510 0.270 0.000 1.175 27 N CA 0.290 53.414 53.050 0.124 0.000 0.945 27 N CB 0.882 39.438 38.487 0.115 0.000 1.063 27 N HN 0.126 8.522 8.380 0.027 0.000 0.472 28 S N 7.018 122.835 115.700 0.195 0.000 2.442 28 S HA -0.215 nan 4.470 nan 0.000 0.236 28 S C 1.119 175.800 174.600 0.135 0.000 1.007 28 S CA 2.482 60.801 58.200 0.198 0.000 0.965 28 S CB 0.131 63.407 63.200 0.126 0.000 0.773 28 S HN 0.585 8.970 8.310 0.124 0.000 0.504 29 A N 0.893 123.777 122.820 0.107 0.000 2.206 29 A HA 0.066 nan 4.320 nan 0.000 0.211 29 A C 0.134 177.758 177.584 0.066 0.000 1.158 29 A CA 0.884 52.962 52.037 0.068 0.000 0.761 29 A CB -0.368 18.664 19.000 0.054 0.000 0.801 29 A HN 0.125 8.313 8.150 0.108 0.027 0.473 30 S N -2.854 112.915 115.700 0.114 0.000 2.617 30 S HA 0.199 nan 4.470 nan 0.000 0.237 30 S C -0.299 174.332 174.600 0.051 0.000 1.142 30 S CA -1.314 56.941 58.200 0.092 0.000 1.167 30 S CB 0.405 63.681 63.200 0.127 0.000 1.068 30 S HN -0.476 7.774 8.310 0.178 0.167 0.470 31 c N 1.269 119.812 118.600 -0.095 0.000 2.634 31 c HA -0.120 nan 4.570 nan 0.000 0.417 31 c C 0.849 174.507 174.090 -0.720 0.000 1.334 31 c CA 1.887 57.895 56.329 -0.534 0.000 1.829 31 c CB 0.094 42.410 42.510 -0.324 0.000 2.665 31 c HN -0.013 8.199 8.230 -0.030 0.000 0.614 32 R N 3.112 122.783 120.500 -1.383 0.000 2.615 32 R HA 0.036 nan 4.340 nan 0.000 0.270 32 R C -0.498 175.466 176.300 -0.560 0.000 1.081 32 R CA -0.364 55.190 56.100 -0.910 0.000 1.154 32 R CB 0.425 30.021 30.300 -1.172 0.000 1.063 32 R HN 0.298 7.027 8.270 -2.567 0.000 0.519 33 D N -0.044 120.131 120.400 -0.375 0.000 2.323 33 D HA 0.018 nan 4.640 nan 0.000 0.209 33 D C -0.589 175.528 176.300 -0.305 0.000 0.973 33 D CA 1.624 55.450 54.000 -0.290 0.000 0.874 33 D CB 1.201 41.859 40.800 -0.236 0.000 0.930 33 D HN -0.024 8.146 8.370 -0.334 0.000 0.521 34 V N -1.848 117.853 119.914 -0.356 0.000 2.588 34 V HA 0.637 nan 4.120 nan 0.000 0.304 34 V C -1.848 174.168 176.094 -0.130 0.000 1.042 34 V CA -1.081 61.041 62.300 -0.297 0.000 0.877 34 V CB 2.821 34.312 31.823 -0.553 0.000 0.996 34 V HN -0.670 7.252 8.190 -0.382 0.038 0.425 35 I N 4.301 124.874 120.570 0.006 0.000 2.447 35 I HA 0.662 nan 4.170 nan 0.000 0.287 35 I C -2.177 174.091 176.117 0.251 0.000 1.023 35 I CA -1.287 60.103 61.300 0.151 0.000 1.083 35 I CB 3.061 41.150 38.000 0.149 0.000 1.245 35 I HN 0.608 8.819 8.210 0.002 0.000 0.434 36 F N 8.953 128.976 119.950 0.121 0.000 2.411 36 F HA 0.644 nan 4.527 nan 0.000 0.352 36 F C -2.537 173.336 175.800 0.123 0.000 1.123 36 F CA -2.546 55.535 58.000 0.134 0.000 1.044 36 F CB 2.380 41.468 39.000 0.146 0.000 1.135 36 F HN 0.780 9.315 8.300 0.392 0.000 0.461 37 I N 8.442 128.786 120.570 -0.377 0.000 2.362 37 I HA 0.419 nan 4.170 nan 0.000 0.289 37 I C -2.625 173.115 176.117 -0.628 0.000 0.994 37 I CA -1.056 59.975 61.300 -0.450 0.000 1.158 37 I CB 1.677 39.380 38.000 -0.495 0.000 1.315 37 I HN 0.495 8.579 8.210 -0.211 0.000 0.451 38 Y N 9.258 129.172 120.300 -0.644 0.000 2.425 38 Y HA 0.458 nan 4.550 nan 0.000 0.344 38 Y C -2.968 172.830 175.900 -0.170 0.000 0.969 38 Y CA -2.170 55.649 58.100 -0.468 0.000 1.052 38 Y CB 4.363 42.542 38.460 -0.468 0.000 1.215 38 Y HN 0.454 8.563 8.280 -0.286 0.000 0.451 39 A N 5.989 128.308 122.820 -0.835 0.000 2.303 39 A HA 0.561 nan 4.320 nan 0.000 0.320 39 A C -2.197 175.075 177.584 -0.519 0.000 1.192 39 A CA -2.214 49.537 52.037 -0.476 0.000 0.821 39 A CB 2.226 20.981 19.000 -0.408 0.000 1.188 39 A HN 0.557 8.097 8.150 -1.017 0.000 0.492 40 R N 2.256 122.766 120.500 0.017 0.000 2.652 40 R HA 0.404 nan 4.340 nan 0.000 0.271 40 R C 0.261 176.676 176.300 0.191 0.000 1.129 40 R CA -1.011 55.209 56.100 0.201 0.000 1.200 40 R CB 0.906 31.352 30.300 0.245 0.000 1.146 40 R HN 0.482 8.872 8.270 0.200 0.000 0.581 41 G N -2.512 106.385 108.800 0.161 0.000 2.547 41 G HA2 0.283 nan 3.960 nan 0.000 0.291 41 G HA3 0.283 nan 3.960 nan 0.000 0.291 41 G C -1.090 173.804 174.900 -0.011 0.000 1.211 41 G CA -1.790 43.272 45.100 -0.063 0.000 0.950 41 G HN 0.123 8.947 8.290 0.296 -0.357 0.504 42 S N 0.553 116.233 115.700 -0.034 0.000 2.546 42 S HA -0.253 nan 4.470 nan 0.000 0.290 42 S C 0.270 174.860 174.600 -0.015 0.000 1.290 42 S CA 2.657 60.845 58.200 -0.019 0.000 1.069 42 S CB 0.132 63.328 63.200 -0.007 0.000 0.846 42 S HN -0.312 7.953 8.310 -0.075 0.000 0.495 43 T N 0.457 114.987 114.554 -0.039 0.000 6.974 43 T HA -0.340 nan 4.350 nan 0.000 0.287 43 T C 0.418 175.110 174.700 -0.013 0.000 2.146 43 T CA 1.098 63.181 62.100 -0.027 0.000 3.451 43 T CB -0.999 67.868 68.868 -0.002 0.000 1.630 43 T HN 0.762 8.852 8.240 -0.071 0.107 1.173 44 E N 2.451 122.651 120.200 0.001 0.000 2.404 44 E HA 0.019 nan 4.350 nan 0.000 0.261 44 E C -0.240 176.363 176.600 0.004 0.000 1.074 44 E CA 0.321 56.742 56.400 0.036 0.000 0.917 44 E CB 1.264 31.026 29.700 0.103 0.000 0.965 44 E HN -0.571 7.706 8.360 -0.009 0.078 0.433 45 T N -2.090 112.476 114.554 0.020 0.000 2.881 45 T HA 0.189 nan 4.350 nan 0.000 0.278 45 T C 0.692 175.402 174.700 0.016 0.000 0.982 45 T CA -1.141 60.962 62.100 0.005 0.000 0.989 45 T CB 1.645 70.517 68.868 0.006 0.000 1.058 45 T HN 0.161 8.424 8.240 0.037 0.000 0.529 46 G N 1.396 110.199 108.800 0.005 0.000 2.578 46 G HA2 -0.320 nan 3.960 nan 0.000 0.275 46 G HA3 -0.320 nan 3.960 nan 0.000 0.275 46 G C -0.819 174.095 174.900 0.024 0.000 1.271 46 G CA 0.810 45.919 45.100 0.014 0.000 0.941 46 G HN 0.118 8.405 8.290 -0.005 0.000 0.564 47 N N -0.864 117.867 118.700 0.051 0.000 2.177 47 N HA 0.163 nan 4.740 nan 0.000 0.218 47 N C 0.215 175.823 175.510 0.164 0.000 1.182 47 N CA -0.258 52.842 53.050 0.082 0.000 0.882 47 N CB 1.748 40.271 38.487 0.060 0.000 1.052 47 N HN 0.153 8.562 8.380 0.049 0.000 0.519 48 L N -2.571 118.751 121.223 0.165 0.000 2.717 48 L HA 0.246 nan 4.340 nan 0.000 0.239 48 L C -0.002 177.016 176.870 0.247 0.000 1.086 48 L CA -0.014 54.969 54.840 0.237 0.000 0.897 48 L CB 1.302 43.418 42.059 0.095 0.000 1.214 48 L HN -0.104 8.136 8.230 0.110 0.056 0.508 49 G N -1.500 107.397 108.800 0.162 0.000 2.564 49 G HA2 -0.485 nan 3.960 nan 0.000 0.273 49 G HA3 -0.485 nan 3.960 nan 0.000 0.273 49 G C -0.086 174.864 174.900 0.084 0.000 1.242 49 G CA 0.895 46.084 45.100 0.149 0.000 0.951 49 G HN -0.369 7.993 8.290 0.120 0.000 0.564 50 T N -2.382 112.220 114.554 0.080 0.000 2.937 50 T HA -0.005 nan 4.350 nan 0.000 0.260 50 T C 1.269 175.900 174.700 -0.116 0.000 1.051 50 T CA 2.178 64.269 62.100 -0.014 0.000 1.141 50 T CB 0.527 69.386 68.868 -0.015 0.000 0.879 50 T HN -0.113 8.628 8.240 0.152 -0.409 0.459 51 L N -0.075 121.044 121.223 -0.174 0.000 2.253 51 L HA 0.219 nan 4.340 nan 0.000 0.205 51 L C 1.831 178.462 176.870 -0.398 0.000 1.078 51 L CA 1.274 55.898 54.840 -0.360 0.000 0.805 51 L CB -0.238 41.446 42.059 -0.624 0.000 0.963 51 L HN -0.395 7.802 8.230 -0.055 0.000 0.459 52 G N -0.411 108.095 108.800 -0.490 0.000 2.513 52 G HA2 -0.232 nan 3.960 nan 0.000 0.219 52 G HA3 -0.232 nan 3.960 nan 0.000 0.219 52 G C -1.859 172.889 174.900 -0.254 0.000 1.160 52 G CA 3.340 48.042 45.100 -0.663 0.000 0.767 52 G HN -0.246 7.878 8.290 -0.278 0.000 0.571 53 P HA -0.156 nan 4.420 nan 0.000 0.218 53 P C 1.832 179.076 177.300 -0.092 0.000 1.149 53 P CA 3.094 66.146 63.100 -0.079 0.000 0.817 53 P CB -0.281 31.385 31.700 -0.056 0.000 0.785 54 S N -0.807 114.814 115.700 -0.132 0.000 2.368 54 S HA -0.286 nan 4.470 nan 0.000 0.224 54 S C 2.216 176.743 174.600 -0.122 0.000 1.029 54 S CA 3.605 61.730 58.200 -0.125 0.000 0.988 54 S CB -0.334 62.773 63.200 -0.155 0.000 0.838 54 S HN -0.692 7.514 8.310 -0.161 0.008 0.462 55 I N 1.385 121.863 120.570 -0.155 0.000 2.179 55 I HA -0.486 nan 4.170 nan 0.000 0.242 55 I C 1.356 177.376 176.117 -0.161 0.000 1.088 55 I CA 3.754 64.959 61.300 -0.160 0.000 1.357 55 I CB -0.222 37.671 38.000 -0.179 0.000 1.051 55 I HN -0.695 7.396 8.210 -0.198 0.000 0.409 56 A N -0.789 121.973 122.820 -0.097 0.000 1.883 56 A HA -0.404 nan 4.320 nan 0.000 0.217 56 A C 2.094 179.666 177.584 -0.019 0.000 1.186 56 A CA 3.593 55.617 52.037 -0.022 0.000 0.624 56 A CB -0.826 18.205 19.000 0.052 0.000 0.822 56 A HN 0.410 8.508 8.150 -0.088 0.000 0.444 57 S N -1.640 114.041 115.700 -0.033 0.000 2.399 57 S HA -0.363 nan 4.470 nan 0.000 0.231 57 S C 2.379 176.955 174.600 -0.039 0.000 1.022 57 S CA 3.791 61.976 58.200 -0.026 0.000 0.983 57 S CB -0.630 62.550 63.200 -0.032 0.000 0.803 57 S HN -0.091 8.192 8.310 -0.046 0.000 0.480 58 N N 3.068 121.732 118.700 -0.061 0.000 2.216 58 N HA -0.163 nan 4.740 nan 0.000 0.183 58 N C 2.333 177.791 175.510 -0.086 0.000 1.017 58 N CA 3.145 56.151 53.050 -0.073 0.000 0.861 58 N CB 0.121 38.563 38.487 -0.075 0.000 0.986 58 N HN -0.818 7.511 8.380 -0.070 0.009 0.428 59 L N -0.229 120.955 121.223 -0.066 0.000 2.093 59 L HA -0.372 nan 4.340 nan 0.000 0.208 59 L C 1.742 178.646 176.870 0.057 0.000 1.085 59 L CA 3.583 58.426 54.840 0.005 0.000 0.755 59 L CB -0.342 41.734 42.059 0.028 0.000 0.904 59 L HN 0.064 8.245 8.230 -0.081 0.000 0.435 60 E N -0.726 119.499 120.200 0.043 0.000 2.150 60 E HA -0.340 nan 4.350 nan 0.000 0.193 60 E C 3.138 179.737 176.600 -0.001 0.000 0.985 60 E CA 3.128 59.564 56.400 0.060 0.000 0.814 60 E CB -0.339 29.393 29.700 0.053 0.000 0.752 60 E HN 0.177 8.542 8.360 0.020 0.007 0.466 61 S N -0.392 115.278 115.700 -0.051 0.000 2.399 61 S HA -0.248 nan 4.470 nan 0.000 0.231 61 S C 1.151 175.665 174.600 -0.144 0.000 1.022 61 S CA 3.123 61.276 58.200 -0.078 0.000 0.983 61 S CB -0.241 62.911 63.200 -0.080 0.000 0.803 61 S HN -0.373 7.818 8.310 -0.050 0.090 0.480 62 A N -0.234 122.425 122.820 -0.267 0.000 1.861 62 A HA -0.085 nan 4.320 nan 0.000 0.212 62 A C 1.125 178.397 177.584 -0.521 0.000 1.199 62 A CA 2.388 54.108 52.037 -0.529 0.000 0.613 62 A CB 0.239 18.661 19.000 -0.963 0.000 0.846 62 A HN -0.512 7.380 8.150 -0.239 0.114 0.446 63 F N -4.684 115.258 119.950 -0.014 0.000 2.721 63 F HA 0.204 nan 4.527 nan 0.000 0.301 63 F C -0.105 175.695 175.800 -0.001 0.000 1.096 63 F CA 0.002 57.995 58.000 -0.012 0.000 1.308 63 F CB 0.628 39.618 39.000 -0.016 0.000 1.086 63 F HN -0.217 7.962 8.300 -0.201 0.000 0.587 64 G N -0.395 108.484 108.800 0.132 0.000 2.758 64 G HA2 -0.404 nan 3.960 nan 0.000 0.686 64 G HA3 -0.404 nan 3.960 nan 0.000 0.686 64 G C -0.726 174.252 174.900 0.129 0.000 1.389 64 G CA -0.448 44.712 45.100 0.099 0.000 0.845 64 G HN -0.590 7.645 8.290 0.074 0.100 0.572 65 K N -0.591 119.875 120.400 0.109 0.000 2.147 65 K HA -0.208 nan 4.320 nan 0.000 0.205 65 K C -0.139 176.571 176.600 0.182 0.000 1.049 65 K CA 2.267 58.636 56.287 0.135 0.000 0.936 65 K CB -0.296 32.266 32.500 0.103 0.000 0.722 65 K HN 0.430 8.730 8.250 0.084 0.000 0.446 66 D N -5.371 115.115 120.400 0.144 0.000 2.348 66 D HA 0.064 nan 4.640 nan 0.000 0.211 66 D C 0.822 177.157 176.300 0.058 0.000 0.998 66 D CA 0.796 54.883 54.000 0.146 0.000 0.873 66 D CB -0.044 40.818 40.800 0.102 0.000 0.925 66 D HN -0.063 8.356 8.370 0.113 0.018 0.524 67 G N -1.866 106.976 108.800 0.070 0.000 2.744 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 -1.973 172.886 174.900 -0.069 0.000 1.146 67 G CA 0.331 45.435 45.100 0.007 0.000 0.787 67 G HN -0.579 7.611 8.290 0.119 0.171 0.534 68 V N -1.530 118.416 119.914 0.054 0.000 2.686 68 V HA 0.574 nan 4.120 nan 0.000 0.306 68 V C -1.986 174.277 176.094 0.283 0.000 1.065 68 V CA -1.795 60.544 62.300 0.065 0.000 0.894 68 V CB 2.229 34.154 31.823 0.170 0.000 1.004 68 V HN -0.802 7.476 8.190 0.146 0.000 0.424 69 W N 7.831 129.169 121.300 0.063 0.000 2.391 69 W HA 0.394 nan 4.660 nan 0.000 0.311 69 W C -1.048 175.542 176.519 0.119 0.000 1.087 69 W CA -3.921 53.467 57.345 0.072 0.000 1.209 69 W CB 1.381 30.868 29.460 0.045 0.000 1.273 69 W HN 0.624 8.920 8.180 0.193 0.000 0.482 70 I N 4.381 125.142 120.570 0.319 0.000 2.331 70 I HA 0.435 nan 4.170 nan 0.000 0.292 70 I C -1.725 174.483 176.117 0.151 0.000 0.998 70 I CA -2.026 59.441 61.300 0.278 0.000 1.267 70 I CB -0.173 37.971 38.000 0.240 0.000 1.386 70 I HN 0.486 9.215 8.210 0.271 -0.357 0.476 71 Q N 8.060 127.921 119.800 0.102 0.000 2.303 71 Q HA 0.497 nan 4.340 nan 0.000 0.267 71 Q C -1.448 174.538 176.000 -0.023 0.000 1.011 71 Q CA -1.934 53.877 55.803 0.014 0.000 0.740 71 Q CB 3.227 31.956 28.738 -0.014 0.000 1.250 71 Q HN 0.772 9.107 8.270 0.108 0.000 0.458 72 G N 3.739 112.550 108.800 0.018 0.000 2.507 72 G HA2 0.456 nan 3.960 nan 0.000 0.271 72 G HA3 0.456 nan 3.960 nan 0.000 0.271 72 G C -1.644 173.258 174.900 0.003 0.000 1.189 72 G CA -1.243 43.888 45.100 0.051 0.000 0.859 72 G HN 0.351 8.654 8.290 0.022 0.000 0.542 73 V N 2.456 122.377 119.914 0.010 0.000 2.356 73 V HA 0.093 nan 4.120 nan 0.000 0.258 73 V C -0.512 175.660 176.094 0.130 0.000 1.065 73 V CA 0.471 62.777 62.300 0.009 0.000 0.935 73 V CB -1.698 30.082 31.823 -0.072 0.000 1.061 73 V HN -0.008 8.200 8.190 0.030 0.000 0.484 74 G N 4.372 113.213 108.800 0.068 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 -0.461 174.475 174.900 0.059 0.000 1.404 74 G CA -0.451 44.685 45.100 0.061 0.000 0.898 74 G HN -0.470 7.834 8.290 0.023 0.000 0.650 75 G N 1.757 110.571 108.800 0.023 0.000 2.660 75 G HA2 -0.352 nan 3.960 nan 0.000 0.321 75 G HA3 -0.352 nan 3.960 nan 0.000 0.321 75 G C 0.261 175.179 174.900 0.031 0.000 1.246 75 G CA 0.977 46.088 45.100 0.019 0.000 1.000 75 G HN -0.145 8.151 8.290 0.010 0.000 0.550 76 A N 2.914 125.762 122.820 0.046 0.000 2.168 76 A HA -0.034 nan 4.320 nan 0.000 0.215 76 A C 0.203 177.851 177.584 0.108 0.000 1.152 76 A CA 0.652 52.722 52.037 0.055 0.000 0.716 76 A CB 0.500 19.528 19.000 0.046 0.000 0.794 76 A HN -0.205 8.282 8.150 0.040 -0.313 0.465 77 Y N 0.207 120.491 120.300 -0.026 0.000 2.556 77 Y HA -0.037 nan 4.550 nan 0.000 0.352 77 Y C -0.756 175.131 175.900 -0.021 0.000 1.006 77 Y CA -1.995 56.089 58.100 -0.028 0.000 1.277 77 Y CB -0.459 37.976 38.460 -0.041 0.000 1.136 77 Y HN -0.228 8.008 8.280 0.181 0.152 0.523 78 R N 7.937 128.287 120.500 -0.250 0.000 2.317 78 R HA -0.057 nan 4.340 nan 0.000 0.208 78 R C -0.936 175.091 176.300 -0.456 0.000 0.914 78 R CA -0.318 55.604 56.100 -0.297 0.000 1.060 78 R CB 0.029 30.254 30.300 -0.125 0.000 1.015 78 R HN 0.005 8.244 8.270 -0.052 0.000 0.498 79 A N -1.021 121.296 122.820 -0.838 0.000 2.687 79 A HA -0.268 nan 4.320 nan 0.000 0.299 79 A C -0.790 176.673 177.584 -0.202 0.000 1.497 79 A CA 0.380 52.065 52.037 -0.587 0.000 0.751 79 A CB -1.758 16.899 19.000 -0.571 0.000 1.048 79 A HN 0.167 7.568 8.150 -1.155 0.056 0.464 80 T N -0.149 114.336 114.554 -0.115 0.000 2.901 80 T HA -0.059 nan 4.350 nan 0.000 0.301 80 T C 0.044 174.731 174.700 -0.021 0.000 1.012 80 T CA 0.285 62.352 62.100 -0.055 0.000 1.135 80 T CB 0.568 69.419 68.868 -0.030 0.000 0.936 80 T HN -0.030 8.150 8.240 -0.102 -0.001 0.539 81 L N 4.819 126.030 121.223 -0.021 0.000 2.499 81 L HA -0.285 nan 4.340 nan 0.000 0.273 81 L C 0.859 177.726 176.870 -0.005 0.000 1.195 81 L CA 1.025 55.859 54.840 -0.011 0.000 0.882 81 L CB 0.314 42.367 42.059 -0.011 0.000 1.133 81 L HN 0.094 8.308 8.230 -0.028 0.000 0.483 82 G N 5.800 114.599 108.800 -0.002 0.000 2.308 82 G HA2 -0.376 nan 3.960 nan 0.000 0.221 82 G HA3 -0.376 nan 3.960 nan 0.000 0.221 82 G C 0.951 175.855 174.900 0.006 0.000 1.032 82 G CA 0.365 45.465 45.100 -0.001 0.000 0.623 82 G HN 0.685 8.973 8.290 -0.003 0.000 0.506 83 D N 3.045 123.454 120.400 0.016 0.000 2.310 83 D HA -0.052 nan 4.640 nan 0.000 0.212 83 D C 1.583 177.901 176.300 0.030 0.000 0.965 83 D CA 2.305 56.322 54.000 0.029 0.000 0.879 83 D CB -0.414 40.418 40.800 0.053 0.000 0.921 83 D HN -0.331 7.967 8.370 0.014 0.081 0.510 84 D N -0.580 119.833 120.400 0.022 0.000 2.178 84 D HA -0.249 nan 4.640 nan 0.000 0.201 84 D C 0.346 176.647 176.300 0.001 0.000 0.980 84 D CA 2.998 57.006 54.000 0.013 0.000 0.842 84 D CB -0.167 40.632 40.800 -0.002 0.000 0.948 84 D HN -0.161 8.177 8.370 0.018 0.044 0.472 85 A N -3.056 119.763 122.820 -0.001 0.000 2.206 85 A HA -0.042 nan 4.320 nan 0.000 0.211 85 A C 0.375 177.957 177.584 -0.003 0.000 1.158 85 A CA 0.210 52.243 52.037 -0.006 0.000 0.761 85 A CB 0.389 19.385 19.000 -0.007 0.000 0.801 85 A HN -0.636 7.369 8.150 0.001 0.145 0.473 86 L N -0.933 120.292 121.223 0.003 0.000 2.473 86 L HA 0.050 nan 4.340 nan 0.000 0.268 86 L C -0.515 176.354 176.870 -0.001 0.000 1.215 86 L CA -1.556 53.286 54.840 0.003 0.000 0.823 86 L CB -0.800 41.265 42.059 0.010 0.000 1.099 86 L HN -0.619 7.440 8.230 0.008 0.175 0.483 87 P HA -0.294 nan 4.420 nan 0.000 0.217 87 P C 0.649 177.946 177.300 -0.005 0.000 1.162 87 P CA 2.844 65.941 63.100 -0.004 0.000 0.901 87 P CB 0.017 31.716 31.700 -0.003 0.000 0.793 88 R N -6.054 114.445 120.500 -0.002 0.000 2.356 88 R HA 0.044 nan 4.340 nan 0.000 0.234 88 R C 0.322 176.624 176.300 0.003 0.000 0.929 88 R CA -0.476 55.624 56.100 0.000 0.000 1.084 88 R CB -0.383 29.917 30.300 0.001 0.000 1.105 88 R HN 0.101 8.371 8.270 0.000 0.000 0.515 89 G N -2.244 106.557 108.800 0.001 0.000 2.159 89 G HA2 -0.274 nan 3.960 nan 0.000 0.256 89 G HA3 -0.274 nan 3.960 nan 0.000 0.256 89 G C -2.071 172.840 174.900 0.018 0.000 0.977 89 G CA 0.236 45.340 45.100 0.007 0.000 0.652 89 G HN 0.048 8.140 8.290 -0.001 0.197 0.531 90 T N -3.155 111.409 114.554 0.017 0.000 2.663 90 T HA 0.169 nan 4.350 nan 0.000 0.305 90 T C -2.042 172.675 174.700 0.027 0.000 1.660 90 T CA -0.925 61.195 62.100 0.033 0.000 0.976 90 T CB 2.067 70.933 68.868 -0.004 0.000 1.705 90 T HN -0.878 7.318 8.240 0.010 0.049 0.494 91 S N 0.401 116.129 115.700 0.047 0.000 2.632 91 S HA 0.365 nan 4.470 nan 0.000 0.271 91 S C 1.623 176.234 174.600 0.018 0.000 1.260 91 S CA -1.003 57.219 58.200 0.036 0.000 1.010 91 S CB 1.270 64.502 63.200 0.054 0.000 0.965 91 S HN 0.411 8.770 8.310 0.082 0.000 0.534 92 S N 3.939 119.647 115.700 0.014 0.000 2.382 92 S HA -0.257 nan 4.470 nan 0.000 0.228 92 S C 1.702 176.308 174.600 0.009 0.000 1.027 92 S CA 3.734 61.938 58.200 0.007 0.000 0.991 92 S CB -0.353 62.851 63.200 0.008 0.000 0.823 92 S HN 0.718 9.038 8.310 0.015 0.000 0.469 93 A N 0.843 123.675 122.820 0.020 0.000 1.933 93 A HA -0.152 nan 4.320 nan 0.000 0.218 93 A C 1.708 179.310 177.584 0.030 0.000 1.175 93 A CA 2.719 54.772 52.037 0.026 0.000 0.628 93 A CB -0.961 18.060 19.000 0.035 0.000 0.814 93 A HN 0.182 8.335 8.150 0.024 0.012 0.444 94 A N -1.199 121.644 122.820 0.038 0.000 1.898 94 A HA -0.261 nan 4.320 nan 0.000 0.216 94 A C 1.949 179.483 177.584 -0.083 0.000 1.181 94 A CA 2.798 54.838 52.037 0.005 0.000 0.620 94 A CB -0.666 18.337 19.000 0.004 0.000 0.819 94 A HN -0.547 7.541 8.150 0.048 0.091 0.442 95 I N -1.186 119.347 120.570 -0.062 0.000 2.226 95 I HA -0.600 nan 4.170 nan 0.000 0.245 95 I C 1.636 177.739 176.117 -0.024 0.000 1.100 95 I CA 4.146 65.415 61.300 -0.052 0.000 1.374 95 I CB -0.309 37.674 38.000 -0.028 0.000 1.057 95 I HN -0.360 7.827 8.210 -0.037 0.000 0.413 96 R N -0.594 119.899 120.500 -0.011 0.000 2.091 96 R HA -0.458 nan 4.340 nan 0.000 0.238 96 R C 1.993 178.290 176.300 -0.004 0.000 1.136 96 R CA 4.038 60.139 56.100 0.001 0.000 0.959 96 R CB -0.295 30.008 30.300 0.005 0.000 0.856 96 R HN 0.008 8.273 8.270 -0.009 0.000 0.437 97 E N -0.389 119.802 120.200 -0.015 0.000 2.031 97 E HA -0.297 nan 4.350 nan 0.000 0.193 97 E C 2.233 178.796 176.600 -0.061 0.000 0.994 97 E CA 2.764 59.149 56.400 -0.024 0.000 0.800 97 E CB -0.492 29.205 29.700 -0.004 0.000 0.752 97 E HN -0.481 7.776 8.360 -0.013 0.095 0.447 98 M N 0.192 119.734 119.600 -0.097 0.000 2.175 98 M HA -0.336 nan 4.480 nan 0.000 0.264 98 M C 2.161 178.425 176.300 -0.060 0.000 1.063 98 M CA 3.911 59.114 55.300 -0.162 0.000 1.119 98 M CB 0.063 32.550 32.600 -0.188 0.000 1.377 98 M HN -0.386 7.844 8.290 -0.100 0.000 0.415 99 L N -2.516 118.745 121.223 0.065 0.000 2.083 99 L HA -0.399 nan 4.340 nan 0.000 0.209 99 L C 2.071 179.009 176.870 0.113 0.000 1.083 99 L CA 2.786 57.726 54.840 0.166 0.000 0.752 99 L CB -0.515 41.598 42.059 0.090 0.000 0.899 99 L HN 0.369 8.615 8.230 0.026 0.000 0.433 100 G N -1.445 107.376 108.800 0.035 0.000 2.422 100 G HA2 -0.322 nan 3.960 nan 0.000 0.218 100 G HA3 -0.322 nan 3.960 nan 0.000 0.218 100 G C 1.115 176.016 174.900 0.003 0.000 1.146 100 G CA 2.022 47.134 45.100 0.020 0.000 0.769 100 G HN -0.062 8.151 8.290 0.015 0.086 0.547 101 L N 1.302 122.485 121.223 -0.067 0.000 2.056 101 L HA -0.338 nan 4.340 nan 0.000 0.207 101 L C 2.077 178.895 176.870 -0.087 0.000 1.078 101 L CA 2.680 57.444 54.840 -0.127 0.000 0.749 101 L CB -0.205 41.699 42.059 -0.258 0.000 0.901 101 L HN -0.433 7.642 8.230 -0.094 0.098 0.433 102 F N -0.929 119.013 119.950 -0.013 0.000 2.134 102 F HA -0.462 nan 4.527 nan 0.000 0.299 102 F C 2.435 178.237 175.800 0.004 0.000 1.097 102 F CA 4.115 62.109 58.000 -0.009 0.000 1.264 102 F CB -0.871 38.113 39.000 -0.026 0.000 1.001 102 F HN -0.253 7.996 8.300 -0.086 0.000 0.479 103 Q N -1.468 118.446 119.800 0.191 0.000 2.084 103 Q HA -0.395 nan 4.340 nan 0.000 0.202 103 Q C 2.566 178.617 176.000 0.085 0.000 0.978 103 Q CA 3.793 59.663 55.803 0.112 0.000 0.844 103 Q CB -0.301 28.483 28.738 0.078 0.000 0.898 103 Q HN -0.002 8.380 8.270 0.187 0.000 0.426 104 Q N -0.299 119.543 119.800 0.069 0.000 2.084 104 Q HA -0.363 nan 4.340 nan 0.000 0.202 104 Q C 2.378 178.430 176.000 0.085 0.000 0.978 104 Q CA 3.015 58.855 55.803 0.060 0.000 0.844 104 Q CB -0.127 28.633 28.738 0.037 0.000 0.898 104 Q HN -0.031 8.208 8.270 0.060 0.068 0.426 105 A N -0.537 122.344 122.820 0.102 0.000 1.902 105 A HA -0.338 nan 4.320 nan 0.000 0.217 105 A C 2.085 179.732 177.584 0.105 0.000 1.181 105 A CA 3.076 55.188 52.037 0.125 0.000 0.623 105 A CB -0.833 18.254 19.000 0.144 0.000 0.818 105 A HN 0.270 8.477 8.150 0.094 0.000 0.443 106 N N -3.458 115.304 118.700 0.103 0.000 2.166 106 N HA -0.295 nan 4.740 nan 0.000 0.186 106 N C 1.487 177.030 175.510 0.054 0.000 1.019 106 N CA 2.883 55.977 53.050 0.073 0.000 0.856 106 N CB 0.334 38.862 38.487 0.069 0.000 0.993 106 N HN -0.051 8.403 8.380 0.124 0.000 0.426 107 T N -4.395 110.194 114.554 0.058 0.000 2.939 107 T HA -0.031 nan 4.350 nan 0.000 0.254 107 T C 1.078 175.810 174.700 0.054 0.000 1.041 107 T CA 1.628 63.757 62.100 0.048 0.000 1.142 107 T CB 0.269 69.163 68.868 0.044 0.000 0.874 107 T HN -0.431 7.849 8.240 0.067 0.000 0.452 108 K N 1.076 121.521 120.400 0.075 0.000 2.062 108 K HA -0.057 nan 4.320 nan 0.000 0.205 108 K C 0.123 176.776 176.600 0.087 0.000 1.051 108 K CA 1.900 58.244 56.287 0.096 0.000 0.941 108 K CB 1.126 33.711 32.500 0.142 0.000 0.719 108 K HN 0.016 8.209 8.250 0.081 0.106 0.440 109 c N -0.220 118.422 118.600 0.069 0.000 3.335 109 c HA 0.565 nan 4.570 nan 0.000 0.217 109 c C -1.576 172.513 174.090 -0.002 0.000 1.330 109 c CA -2.948 53.386 56.329 0.008 0.000 1.470 109 c CB -1.478 41.003 42.510 -0.047 0.000 1.806 109 c HN -0.252 8.026 8.230 0.080 0.000 0.468 110 P HA -0.211 nan 4.420 nan 0.000 0.219 110 P C 0.333 177.624 177.300 -0.015 0.000 1.146 110 P CA 2.410 65.511 63.100 0.001 0.000 0.808 110 P CB -0.011 31.691 31.700 0.003 0.000 0.779 111 D N -3.868 116.512 120.400 -0.034 0.000 2.349 111 D HA -0.012 nan 4.640 nan 0.000 0.215 111 D C -0.987 175.273 176.300 -0.066 0.000 1.016 111 D CA -0.657 53.315 54.000 -0.047 0.000 0.870 111 D CB -0.097 40.671 40.800 -0.055 0.000 0.917 111 D HN 0.232 8.543 8.370 -0.039 0.035 0.524 112 A N -1.251 121.524 122.820 -0.074 0.000 2.407 112 A HA 0.273 nan 4.320 nan 0.000 0.248 112 A C -0.069 177.481 177.584 -0.058 0.000 1.082 112 A CA 0.220 52.199 52.037 -0.097 0.000 0.785 112 A CB 0.562 19.495 19.000 -0.112 0.000 1.020 112 A HN -0.620 7.329 8.150 -0.060 0.166 0.489 113 T N 4.330 118.836 114.554 -0.080 0.000 2.845 113 T HA 0.286 nan 4.350 nan 0.000 0.288 113 T C -0.886 173.812 174.700 -0.003 0.000 0.980 113 T CA 0.705 62.778 62.100 -0.045 0.000 1.071 113 T CB 0.609 69.430 68.868 -0.078 0.000 0.941 113 T HN 0.435 8.598 8.240 -0.127 0.000 0.487 114 L N 5.117 126.376 121.223 0.060 0.000 2.334 114 L HA 1.026 nan 4.340 nan 0.000 0.275 114 L C -1.420 175.558 176.870 0.180 0.000 1.036 114 L CA -1.070 53.855 54.840 0.141 0.000 0.807 114 L CB 1.606 43.784 42.059 0.199 0.000 1.231 114 L HN 0.227 8.489 8.230 0.055 0.000 0.438 115 I N -5.497 115.235 120.570 0.271 0.000 2.865 115 I HA 0.975 nan 4.170 nan 0.000 0.302 115 I C -2.260 174.131 176.117 0.456 0.000 1.140 115 I CA -1.963 59.551 61.300 0.356 0.000 1.021 115 I CB 3.726 41.939 38.000 0.355 0.000 1.233 115 I HN 0.623 9.008 8.210 0.293 0.000 0.427 116 A N 0.668 123.742 122.820 0.424 0.000 2.564 116 A HA 1.000 nan 4.320 nan 0.000 0.288 116 A C -2.155 175.642 177.584 0.356 0.000 1.164 116 A CA -1.696 50.493 52.037 0.253 0.000 0.712 116 A CB 3.604 22.743 19.000 0.231 0.000 1.303 116 A HN 0.524 8.918 8.150 0.407 0.000 0.418 117 G N -3.815 105.086 108.800 0.169 0.000 2.576 117 G HA2 0.632 nan 3.960 nan 0.000 0.290 117 G HA3 0.632 nan 3.960 nan 0.000 0.290 117 G C -2.680 172.225 174.900 0.008 0.000 1.442 117 G CA 0.206 45.499 45.100 0.322 0.000 0.792 117 G HN -0.229 8.025 8.290 -0.061 0.000 0.491 118 G N -2.722 106.115 108.800 0.062 0.000 2.632 118 G HA2 0.622 nan 3.960 nan 0.000 0.292 118 G HA3 0.622 nan 3.960 nan 0.000 0.292 118 G C -3.599 171.438 174.900 0.228 0.000 1.465 118 G CA 0.328 45.321 45.100 -0.179 0.000 0.824 118 G HN -0.159 8.279 8.290 0.247 0.000 0.509 119 Y N 2.444 122.763 120.300 0.031 0.000 2.442 119 Y HA 0.779 nan 4.550 nan 0.000 0.344 119 Y C -1.564 174.422 175.900 0.143 0.000 0.976 119 Y CA -3.115 55.089 58.100 0.173 0.000 1.040 119 Y CB 3.453 42.024 38.460 0.185 0.000 1.228 119 Y HN -0.162 8.130 8.280 0.020 0.000 0.451 120 S N 5.806 121.444 115.700 -0.105 0.000 4.064 120 S HA -0.592 nan 4.470 nan 0.000 0.625 120 S C 0.460 175.067 174.600 0.011 0.000 2.010 120 S CA 2.435 60.554 58.200 -0.135 0.000 4.186 120 S CB -0.215 62.649 63.200 -0.560 0.000 0.211 120 S HN 0.470 8.903 8.310 0.205 0.000 0.605 121 Q N 3.396 123.200 119.800 0.006 0.000 2.181 121 Q HA -0.283 nan 4.340 nan 0.000 0.205 121 Q C 2.083 178.110 176.000 0.046 0.000 0.980 121 Q CA 2.738 58.580 55.803 0.066 0.000 0.862 121 Q CB -0.080 28.736 28.738 0.130 0.000 0.905 121 Q HN 0.476 8.727 8.270 -0.031 0.000 0.429 122 G N -2.636 106.191 108.800 0.045 0.000 2.448 122 G HA2 -0.281 nan 3.960 nan 0.000 0.219 122 G HA3 -0.281 nan 3.960 nan 0.000 0.219 122 G C 0.270 175.111 174.900 -0.099 0.000 1.127 122 G CA 1.516 46.568 45.100 -0.079 0.000 0.766 122 G HN 0.114 8.427 8.290 0.059 0.013 0.552 123 A N 1.768 124.597 122.820 0.015 0.000 1.897 123 A HA -0.119 nan 4.320 nan 0.000 0.215 123 A C 1.678 179.313 177.584 0.085 0.000 1.181 123 A CA 2.751 54.813 52.037 0.041 0.000 0.620 123 A CB -0.729 18.376 19.000 0.175 0.000 0.821 123 A HN -0.309 7.638 8.150 0.055 0.237 0.443 124 A N -0.976 121.929 122.820 0.142 0.000 1.930 124 A HA -0.222 nan 4.320 nan 0.000 0.217 124 A C 1.685 179.284 177.584 0.024 0.000 1.175 124 A CA 2.857 54.979 52.037 0.142 0.000 0.627 124 A CB -0.684 18.364 19.000 0.079 0.000 0.815 124 A HN -0.547 7.597 8.150 0.121 0.078 0.443 125 L N -0.915 120.263 121.223 -0.075 0.000 2.017 125 L HA -0.337 nan 4.340 nan 0.000 0.208 125 L C 1.596 178.391 176.870 -0.126 0.000 1.073 125 L CA 2.612 57.350 54.840 -0.169 0.000 0.745 125 L CB -0.787 41.029 42.059 -0.405 0.000 0.894 125 L HN 0.046 8.152 8.230 -0.078 0.078 0.432 126 A N -1.636 121.108 122.820 -0.127 0.000 1.908 126 A HA -0.419 nan 4.320 nan 0.000 0.218 126 A C 1.830 179.370 177.584 -0.073 0.000 1.181 126 A CA 3.254 55.238 52.037 -0.087 0.000 0.627 126 A CB -1.091 17.841 19.000 -0.114 0.000 0.818 126 A HN 0.205 8.163 8.150 -0.145 0.105 0.445 127 A N -2.253 120.529 122.820 -0.064 0.000 1.902 127 A HA -0.303 nan 4.320 nan 0.000 0.217 127 A C 1.966 179.543 177.584 -0.011 0.000 1.181 127 A CA 2.863 54.880 52.037 -0.033 0.000 0.623 127 A CB -0.677 18.385 19.000 0.103 0.000 0.818 127 A HN -0.088 8.033 8.150 -0.048 0.000 0.443 128 A N -1.959 120.862 122.820 0.002 0.000 1.898 128 A HA -0.310 nan 4.320 nan 0.000 0.216 128 A C 2.203 179.777 177.584 -0.017 0.000 1.181 128 A CA 3.004 55.038 52.037 -0.004 0.000 0.620 128 A CB -0.718 18.278 19.000 -0.008 0.000 0.819 128 A HN 0.068 8.221 8.150 0.006 0.000 0.442 129 S N -0.175 115.518 115.700 -0.012 0.000 2.348 129 S HA -0.356 nan 4.470 nan 0.000 0.221 129 S C 2.120 176.692 174.600 -0.046 0.000 1.033 129 S CA 4.527 62.742 58.200 0.026 0.000 1.010 129 S CB -0.139 63.147 63.200 0.143 0.000 0.891 129 S HN -0.227 8.071 8.310 -0.020 0.000 0.442 130 I N 1.100 121.598 120.570 -0.120 0.000 2.286 130 I HA -0.527 nan 4.170 nan 0.000 0.248 130 I C 1.148 177.169 176.117 -0.159 0.000 1.115 130 I CA 4.113 65.252 61.300 -0.269 0.000 1.392 130 I CB -0.178 37.577 38.000 -0.408 0.000 1.065 130 I HN -0.016 8.144 8.210 -0.082 0.000 0.418 131 E N 0.515 120.665 120.200 -0.083 0.000 2.077 131 E HA -0.425 nan 4.350 nan 0.000 0.193 131 E C 2.201 178.782 176.600 -0.033 0.000 0.989 131 E CA 3.498 59.878 56.400 -0.033 0.000 0.800 131 E CB -0.159 29.538 29.700 -0.005 0.000 0.746 131 E HN -0.307 8.010 8.360 -0.073 0.000 0.452 132 D N -1.755 118.623 120.400 -0.036 0.000 2.323 132 D HA -0.104 nan 4.640 nan 0.000 0.209 132 D C 0.870 177.147 176.300 -0.037 0.000 0.973 132 D CA 1.355 55.339 54.000 -0.026 0.000 0.874 132 D CB 0.163 40.956 40.800 -0.012 0.000 0.930 132 D HN -0.553 7.794 8.370 -0.039 0.000 0.521 133 L N 0.818 121.996 121.223 -0.075 0.000 2.506 133 L HA -0.102 nan 4.340 nan 0.000 0.281 133 L C -0.875 175.953 176.870 -0.070 0.000 1.228 133 L CA 0.255 55.035 54.840 -0.100 0.000 0.850 133 L CB 1.061 42.977 42.059 -0.239 0.000 1.110 133 L HN -0.643 7.368 8.230 -0.099 0.160 0.496 134 D N 2.423 122.792 120.400 -0.052 0.000 2.455 134 D HA -0.024 nan 4.640 nan 0.000 0.241 134 D C 1.461 177.736 176.300 -0.042 0.000 1.138 134 D CA 1.241 55.221 54.000 -0.033 0.000 0.877 134 D CB 0.870 41.658 40.800 -0.019 0.000 1.187 134 D HN 0.098 8.440 8.370 -0.047 0.000 0.451 135 S N 5.750 121.434 115.700 -0.026 0.000 2.400 135 S HA -0.310 nan 4.470 nan 0.000 0.232 135 S C 1.373 175.962 174.600 -0.019 0.000 1.025 135 S CA 2.921 61.109 58.200 -0.020 0.000 0.993 135 S CB -0.076 63.119 63.200 -0.010 0.000 0.808 135 S HN 0.295 8.594 8.310 -0.019 0.000 0.478 136 A N 1.789 124.599 122.820 -0.018 0.000 1.930 136 A HA -0.183 nan 4.320 nan 0.000 0.217 136 A C 1.653 179.226 177.584 -0.019 0.000 1.175 136 A CA 2.544 54.573 52.037 -0.013 0.000 0.627 136 A CB -0.645 18.350 19.000 -0.008 0.000 0.815 136 A HN -0.482 7.784 8.150 -0.016 -0.125 0.443 137 I N -2.655 117.895 120.570 -0.033 0.000 2.406 137 I HA -0.402 nan 4.170 nan 0.000 0.249 137 I C 2.284 178.345 176.117 -0.093 0.000 1.122 137 I CA 2.867 64.138 61.300 -0.048 0.000 1.431 137 I CB -0.122 37.847 38.000 -0.051 0.000 1.087 137 I HN -0.803 7.569 8.210 -0.034 -0.182 0.424 138 R N 0.589 121.023 120.500 -0.109 0.000 2.105 138 R HA -0.381 nan 4.340 nan 0.000 0.239 138 R C 2.369 178.678 176.300 0.015 0.000 1.135 138 R CA 3.831 59.870 56.100 -0.103 0.000 0.967 138 R CB -0.277 29.986 30.300 -0.062 0.000 0.861 138 R HN 0.164 8.378 8.270 -0.092 0.000 0.442 139 D N -1.165 119.241 120.400 0.010 0.000 2.263 139 D HA -0.132 nan 4.640 nan 0.000 0.208 139 D C 2.145 178.460 176.300 0.025 0.000 0.971 139 D CA 2.865 56.878 54.000 0.021 0.000 0.867 139 D CB -0.666 40.134 40.800 0.000 0.000 0.929 139 D HN -0.155 8.200 8.370 -0.009 0.010 0.492 140 K N -0.844 119.565 120.400 0.015 0.000 2.432 140 K HA -0.087 nan 4.320 nan 0.000 0.196 140 K C -0.171 176.459 176.600 0.051 0.000 1.038 140 K CA 0.803 57.103 56.287 0.022 0.000 0.986 140 K CB 0.493 33.004 32.500 0.017 0.000 0.782 140 K HN -0.347 7.735 8.250 -0.004 0.166 0.485 141 I N 0.560 121.176 120.570 0.077 0.000 2.329 141 I HA -0.086 nan 4.170 nan 0.000 0.295 141 I C -0.123 176.115 176.117 0.202 0.000 1.109 141 I CA -0.266 61.115 61.300 0.135 0.000 1.297 141 I CB -0.861 37.181 38.000 0.070 0.000 1.433 141 I HN -0.430 7.654 8.210 0.066 0.166 0.509 142 A N 8.570 131.468 122.820 0.130 0.000 2.015 142 A HA -0.075 nan 4.320 nan 0.000 0.219 142 A C -0.902 176.740 177.584 0.097 0.000 1.163 142 A CA 2.054 54.134 52.037 0.073 0.000 0.646 142 A CB 0.415 19.423 19.000 0.013 0.000 0.806 142 A HN 0.541 8.757 8.150 0.110 0.000 0.448 143 G N -6.811 102.113 108.800 0.205 0.000 2.667 143 G HA2 0.224 nan 3.960 nan 0.000 0.294 143 G HA3 0.224 nan 3.960 nan 0.000 0.294 143 G C -2.797 172.345 174.900 0.403 0.000 1.467 143 G CA -0.068 45.207 45.100 0.292 0.000 0.852 143 G HN -0.883 7.518 8.290 0.224 0.023 0.521 144 T N 2.639 117.486 114.554 0.489 0.000 2.921 144 T HA 0.744 nan 4.350 nan 0.000 0.297 144 T C -1.508 173.344 174.700 0.253 0.000 1.013 144 T CA -0.305 61.984 62.100 0.315 0.000 0.990 144 T CB 2.768 71.694 68.868 0.096 0.000 1.023 144 T HN 0.437 9.047 8.240 0.617 0.000 0.447 145 V N 0.933 120.972 119.914 0.207 0.000 2.513 145 V HA 1.115 nan 4.120 nan 0.000 0.299 145 V C -2.054 173.954 176.094 -0.143 0.000 1.035 145 V CA -2.779 59.522 62.300 0.001 0.000 0.889 145 V CB 1.357 33.224 31.823 0.074 0.000 0.988 145 V HN 0.434 8.806 8.190 0.304 0.000 0.440 146 L N 3.123 124.156 121.223 -0.316 0.000 2.381 146 L HA 0.804 nan 4.340 nan 0.000 0.274 146 L C -1.354 175.337 176.870 -0.299 0.000 0.988 146 L CA -1.179 53.496 54.840 -0.275 0.000 0.824 146 L CB 2.930 44.735 42.059 -0.423 0.000 1.263 146 L HN 0.727 8.757 8.230 -0.333 0.000 0.410 147 F N 0.481 120.457 119.950 0.044 0.000 2.469 147 F HA 0.550 nan 4.527 nan 0.000 0.332 147 F C 0.483 176.212 175.800 -0.118 0.000 1.103 147 F CA -1.683 56.177 58.000 -0.234 0.000 0.979 147 F CB 1.587 40.335 39.000 -0.420 0.000 1.137 147 F HN 0.712 9.195 8.300 0.305 0.000 0.463 148 G N 3.131 111.838 108.800 -0.156 0.000 2.386 148 G HA2 -0.540 nan 3.960 nan 0.000 0.295 148 G HA3 -0.540 nan 3.960 nan 0.000 0.295 148 G C -1.041 174.094 174.900 0.391 0.000 0.979 148 G CA 0.739 46.041 45.100 0.336 0.000 1.193 148 G HN 0.518 8.488 8.290 -0.534 0.000 0.508 149 Y N 1.590 121.974 120.300 0.141 0.000 2.730 149 Y HA -0.140 nan 4.550 nan 0.000 0.354 149 Y C 0.318 176.268 175.900 0.083 0.000 1.139 149 Y CA -2.448 55.705 58.100 0.089 0.000 1.516 149 Y CB -0.196 38.290 38.460 0.043 0.000 1.204 149 Y HN -0.658 7.839 8.280 0.361 0.000 0.520 150 T N 4.153 118.785 114.554 0.130 0.000 2.977 150 T HA -0.220 nan 4.350 nan 0.000 0.271 150 T C 0.028 174.594 174.700 -0.222 0.000 1.105 150 T CA 1.864 63.942 62.100 -0.036 0.000 1.116 150 T CB -0.438 68.434 68.868 0.006 0.000 0.878 150 T HN 0.054 8.448 8.240 0.256 0.000 0.509 151 K N -2.414 117.656 120.400 -0.550 0.000 2.514 151 K HA 0.278 nan 4.320 nan 0.000 0.207 151 K C -0.090 175.956 176.600 -0.923 0.000 1.035 151 K CA -1.317 54.611 56.287 -0.599 0.000 1.113 151 K CB -0.846 31.435 32.500 -0.365 0.000 0.846 151 K HN -0.307 7.474 8.250 -0.707 0.044 0.491 152 N N 1.999 120.122 118.700 -0.961 0.000 2.069 152 N HA -0.323 nan 4.740 nan 0.000 0.191 152 N C 1.080 176.457 175.510 -0.222 0.000 1.031 152 N CA 3.858 56.582 53.050 -0.542 0.000 0.852 152 N CB -0.204 38.194 38.487 -0.149 0.000 1.018 152 N HN -0.249 7.613 8.380 -0.728 0.081 0.423 153 L N -1.044 120.080 121.223 -0.165 0.000 2.072 153 L HA -0.315 nan 4.340 nan 0.000 0.205 153 L C 1.295 178.115 176.870 -0.083 0.000 1.079 153 L CA 3.434 58.222 54.840 -0.086 0.000 0.752 153 L CB -0.504 41.519 42.059 -0.060 0.000 0.906 153 L HN 0.087 8.205 8.230 -0.186 0.000 0.436 154 Q N -1.881 117.851 119.800 -0.114 0.000 2.084 154 Q HA -0.345 nan 4.340 nan 0.000 0.202 154 Q C 1.431 177.393 176.000 -0.063 0.000 0.978 154 Q CA 3.129 58.882 55.803 -0.084 0.000 0.844 154 Q CB -0.436 28.245 28.738 -0.095 0.000 0.898 154 Q HN 0.103 8.280 8.270 -0.155 0.000 0.426 155 N N -3.504 115.146 118.700 -0.085 0.000 2.268 155 N HA 0.146 nan 4.740 nan 0.000 0.204 155 N C -1.429 174.095 175.510 0.022 0.000 1.124 155 N CA -0.480 52.564 53.050 -0.010 0.000 0.838 155 N CB 0.282 38.797 38.487 0.046 0.000 0.994 155 N HN -0.171 8.110 8.380 -0.166 0.000 0.489 156 R N -3.560 116.937 120.500 -0.005 0.000 3.516 156 R HA -0.416 nan 4.340 nan 0.000 0.271 156 R C 0.351 176.679 176.300 0.047 0.000 1.098 156 R CA 0.539 56.647 56.100 0.014 0.000 0.732 156 R CB -3.096 27.213 30.300 0.015 0.000 1.152 156 R HN -0.160 7.887 8.270 -0.035 0.201 0.455 157 G N -5.606 103.244 108.800 0.083 0.000 2.148 157 G HA2 -0.422 nan 3.960 nan 0.000 0.254 157 G HA3 -0.422 nan 3.960 nan 0.000 0.254 157 G C -0.567 174.446 174.900 0.188 0.000 0.981 157 G CA 0.268 45.462 45.100 0.157 0.000 0.670 157 G HN 0.447 8.649 8.290 0.041 0.112 0.528 158 R N -1.594 119.026 120.500 0.200 0.000 2.902 158 R HA 0.550 nan 4.340 nan 0.000 0.258 158 R C -1.873 174.551 176.300 0.207 0.000 1.071 158 R CA -2.664 53.530 56.100 0.158 0.000 1.024 158 R CB 2.757 33.118 30.300 0.102 0.000 1.184 158 R HN -0.521 7.699 8.270 0.183 0.159 0.492 159 I N 1.707 122.368 120.570 0.152 0.000 2.330 159 I HA 0.340 nan 4.170 nan 0.000 0.289 159 I C -2.104 174.093 176.117 0.134 0.000 1.001 159 I CA -3.451 57.925 61.300 0.126 0.000 1.193 159 I CB 1.486 39.525 38.000 0.065 0.000 1.345 159 I HN 0.500 8.804 8.210 0.156 0.000 0.461 160 P HA -0.159 nan 4.420 nan 0.000 0.264 160 P C -1.438 175.910 177.300 0.080 0.000 1.183 160 P CA 1.134 64.279 63.100 0.076 0.000 0.763 160 P CB 0.128 31.860 31.700 0.053 0.000 0.807 161 N N -3.930 114.815 118.700 0.074 0.000 2.909 161 N HA -0.450 nan 4.740 nan 0.000 0.242 161 N C -2.027 173.565 175.510 0.136 0.000 0.975 161 N CA 1.399 54.492 53.050 0.073 0.000 0.921 161 N CB -1.322 37.194 38.487 0.048 0.000 1.112 161 N HN 0.276 8.692 8.380 0.061 0.000 0.581 162 Y N 0.652 120.941 120.300 -0.017 0.000 2.425 162 Y HA 0.337 nan 4.550 nan 0.000 0.344 162 Y C -2.426 173.469 175.900 -0.008 0.000 0.969 162 Y CA -2.889 55.199 58.100 -0.021 0.000 1.052 162 Y CB 2.573 41.015 38.460 -0.030 0.000 1.215 162 Y HN -0.464 7.872 8.280 0.195 0.061 0.451 163 P HA -0.029 nan 4.420 nan 0.000 0.268 163 P C -0.356 176.800 177.300 -0.239 0.000 1.204 163 P CA -0.042 62.881 63.100 -0.295 0.000 0.768 163 P CB 0.836 32.353 31.700 -0.304 0.000 0.842 164 A N 4.746 127.508 122.820 -0.096 0.000 1.940 164 A HA -0.257 nan 4.320 nan 0.000 0.219 164 A C 1.945 179.512 177.584 -0.029 0.000 1.176 164 A CA 2.945 54.958 52.037 -0.040 0.000 0.631 164 A CB -0.759 18.227 19.000 -0.023 0.000 0.814 164 A HN 0.452 8.557 8.150 -0.076 0.000 0.446 165 D N -4.507 115.866 120.400 -0.044 0.000 2.310 165 D HA -0.241 nan 4.640 nan 0.000 0.212 165 D C 1.394 177.742 176.300 0.080 0.000 0.965 165 D CA 2.432 56.438 54.000 0.011 0.000 0.879 165 D CB -0.851 39.939 40.800 -0.017 0.000 0.921 165 D HN 0.476 8.784 8.370 -0.075 0.017 0.510 166 R N -2.638 117.858 120.500 -0.007 0.000 2.334 166 R HA 0.204 nan 4.340 nan 0.000 0.216 166 R C -0.927 175.605 176.300 0.387 0.000 0.905 166 R CA -0.304 55.854 56.100 0.096 0.000 1.064 166 R CB 0.727 30.887 30.300 -0.233 0.000 1.046 166 R HN -0.587 7.444 8.270 -0.144 0.153 0.508 167 T N 1.094 115.799 114.554 0.252 0.000 2.823 167 T HA 0.527 nan 4.350 nan 0.000 0.279 167 T C -1.353 173.238 174.700 -0.181 0.000 0.998 167 T CA -0.459 61.732 62.100 0.152 0.000 0.994 167 T CB 1.175 70.107 68.868 0.107 0.000 0.960 167 T HN -0.447 7.685 8.240 0.132 0.188 0.448 168 K N 6.895 127.027 120.400 -0.447 0.000 2.502 168 K HA 0.414 nan 4.320 nan 0.000 0.254 168 K C -2.178 174.038 176.600 -0.640 0.000 0.947 168 K CA -1.079 54.727 56.287 -0.802 0.000 0.834 168 K CB 3.154 34.766 32.500 -1.481 0.000 1.112 168 K HN 0.554 8.644 8.250 -0.267 0.000 0.427 169 V N 5.622 125.189 119.914 -0.577 0.000 2.435 169 V HA 0.593 nan 4.120 nan 0.000 0.290 169 V C -0.588 175.195 176.094 -0.518 0.000 1.030 169 V CA -0.929 61.131 62.300 -0.400 0.000 0.881 169 V CB 0.711 32.446 31.823 -0.148 0.000 0.983 169 V HN 0.323 8.188 8.190 -0.542 0.000 0.445 170 F N 7.034 126.866 119.950 -0.197 0.000 2.347 170 F HA 0.308 nan 4.527 nan 0.000 0.366 170 F C -1.606 174.245 175.800 0.085 0.000 1.107 170 F CA -1.499 56.476 58.000 -0.042 0.000 1.058 170 F CB 1.746 40.712 39.000 -0.055 0.000 1.236 170 F HN 0.969 9.228 8.300 -0.068 0.000 0.456 171 c N 5.640 124.444 118.600 0.341 0.000 2.383 171 c HA 0.315 nan 4.570 nan 0.000 0.330 171 c C -1.085 173.234 174.090 0.382 0.000 1.168 171 c CA -1.337 55.225 56.329 0.389 0.000 1.374 171 c CB 0.893 43.545 42.510 0.236 0.000 2.014 171 c HN 0.456 8.833 8.230 0.244 0.000 0.439 172 N N 6.604 125.584 118.700 0.466 0.000 2.503 172 N HA 0.082 nan 4.740 nan 0.000 0.267 172 N C 0.246 175.852 175.510 0.160 0.000 1.214 172 N CA -0.012 53.175 53.050 0.228 0.000 0.959 172 N CB 1.437 39.950 38.487 0.042 0.000 1.142 172 N HN 0.398 9.216 8.380 0.730 0.000 0.455 173 T N 1.021 115.637 114.554 0.104 0.000 2.902 173 T HA -0.094 nan 4.350 nan 0.000 0.301 173 T C 0.923 175.665 174.700 0.071 0.000 1.012 173 T CA 2.387 64.534 62.100 0.079 0.000 1.151 173 T CB 0.117 69.019 68.868 0.056 0.000 0.946 173 T HN 0.329 8.624 8.240 0.091 0.000 0.542 174 G N 6.823 115.665 108.800 0.071 0.000 2.199 174 G HA2 -0.353 nan 3.960 nan 0.000 0.254 174 G HA3 -0.353 nan 3.960 nan 0.000 0.254 174 G C -1.182 173.770 174.900 0.088 0.000 0.982 174 G CA -0.262 44.877 45.100 0.064 0.000 0.632 174 G HN 0.328 8.660 8.290 0.070 0.000 0.529 175 D N 1.988 122.468 120.400 0.134 0.000 2.374 175 D HA 0.110 nan 4.640 nan 0.000 0.240 175 D C 1.093 177.474 176.300 0.135 0.000 1.229 175 D CA -1.068 53.050 54.000 0.196 0.000 0.895 175 D CB -0.255 40.760 40.800 0.359 0.000 1.046 175 D HN -0.350 7.934 8.370 0.140 0.170 0.498 176 L N 5.447 126.713 121.223 0.073 0.000 2.191 176 L HA -0.323 nan 4.340 nan 0.000 0.212 176 L C 1.512 178.388 176.870 0.010 0.000 1.103 176 L CA 2.386 57.243 54.840 0.029 0.000 0.769 176 L CB -0.374 41.686 42.059 0.002 0.000 0.908 176 L HN 0.004 8.275 8.230 0.068 0.000 0.438 177 V N -5.206 114.706 119.914 -0.002 0.000 2.759 177 V HA -0.202 nan 4.120 nan 0.000 0.256 177 V C 1.760 177.867 176.094 0.022 0.000 1.080 177 V CA 2.716 65.004 62.300 -0.019 0.000 1.101 177 V CB -1.305 30.477 31.823 -0.068 0.000 0.698 177 V HN -0.403 7.963 8.190 -0.006 -0.179 0.477 178 c N -0.258 118.390 118.600 0.080 0.000 2.539 178 c HA 0.006 nan 4.570 nan 0.000 0.268 178 c C 1.102 175.204 174.090 0.019 0.000 1.395 178 c CA 1.989 58.359 56.329 0.069 0.000 1.757 178 c CB -1.306 41.292 42.510 0.147 0.000 1.851 178 c HN -0.025 8.240 8.230 0.118 0.036 0.545 179 T N -4.249 110.314 114.554 0.016 0.000 3.248 179 T HA 0.293 nan 4.350 nan 0.000 0.271 179 T C 0.668 175.359 174.700 -0.016 0.000 1.005 179 T CA -0.968 61.133 62.100 0.002 0.000 0.902 179 T CB -0.827 68.050 68.868 0.016 0.000 1.102 179 T HN -0.303 7.786 8.240 0.025 0.166 0.548 180 G N 0.811 109.591 108.800 -0.034 0.000 2.176 180 G HA2 -0.351 nan 3.960 nan 0.000 0.232 180 G HA3 -0.351 nan 3.960 nan 0.000 0.232 180 G C -0.939 173.939 174.900 -0.036 0.000 0.986 180 G CA -0.145 44.931 45.100 -0.041 0.000 0.643 180 G HN -0.340 7.864 8.290 -0.040 0.062 0.522 181 S N -0.663 115.017 115.700 -0.033 0.000 2.747 181 S HA 0.357 nan 4.470 nan 0.000 0.300 181 S C -0.284 174.286 174.600 -0.050 0.000 1.121 181 S CA -1.757 56.423 58.200 -0.035 0.000 0.995 181 S CB 1.128 64.312 63.200 -0.027 0.000 1.113 181 S HN -0.569 7.724 8.310 -0.029 0.000 0.547 182 L N 0.142 121.333 121.223 -0.054 0.000 2.858 182 L HA 0.212 nan 4.340 nan 0.000 0.251 182 L C -0.251 176.565 176.870 -0.090 0.000 1.149 182 L CA -0.433 54.364 54.840 -0.071 0.000 0.955 182 L CB 0.801 42.830 42.059 -0.049 0.000 1.289 182 L HN 0.150 8.354 8.230 -0.043 0.000 0.542 183 I N 0.822 121.348 120.570 -0.074 0.000 2.588 183 I HA -0.091 nan 4.170 nan 0.000 0.283 183 I C 0.048 176.101 176.117 -0.106 0.000 1.119 183 I CA -0.473 60.788 61.300 -0.066 0.000 1.419 183 I CB 0.007 37.986 38.000 -0.035 0.000 1.394 183 I HN -0.732 7.384 8.210 -0.058 0.058 0.562 184 V N 6.589 126.451 119.914 -0.086 0.000 2.368 184 V HA 0.065 nan 4.120 nan 0.000 0.266 184 V C -1.019 175.086 176.094 0.017 0.000 1.045 184 V CA -0.126 62.129 62.300 -0.076 0.000 0.899 184 V CB 0.086 31.909 31.823 0.001 0.000 1.006 184 V HN 0.120 8.278 8.190 -0.053 0.000 0.470 185 A N 7.655 130.507 122.820 0.053 0.000 2.344 185 A HA 0.414 nan 4.320 nan 0.000 0.307 185 A C -0.208 177.440 177.584 0.107 0.000 1.151 185 A CA -1.235 50.843 52.037 0.068 0.000 0.842 185 A CB 2.022 21.053 19.000 0.051 0.000 1.350 185 A HN 0.016 8.201 8.150 0.058 0.000 0.459 186 A N -0.911 121.951 122.820 0.070 0.000 1.903 186 A HA -0.190 nan 4.320 nan 0.000 0.219 186 A C -0.482 177.128 177.584 0.044 0.000 1.191 186 A CA 4.153 56.223 52.037 0.055 0.000 0.638 186 A CB -2.404 16.612 19.000 0.028 0.000 0.823 186 A HN 0.695 8.876 8.150 0.051 0.000 0.451 187 P HA -0.183 nan 4.420 nan 0.000 0.222 187 P C 1.211 178.485 177.300 -0.043 0.000 1.147 187 P CA 2.381 65.469 63.100 -0.019 0.000 0.790 187 P CB -0.291 31.424 31.700 0.026 0.000 0.780 188 H N -1.228 117.868 119.070 0.043 0.000 2.524 188 H HA -0.112 nan 4.556 nan 0.000 0.282 188 H C 0.529 176.014 175.328 0.261 0.000 1.016 188 H CA 2.284 58.473 56.048 0.236 0.000 1.270 188 H CB 0.129 30.041 29.762 0.250 0.000 1.394 188 H HN -0.283 8.002 8.280 0.247 0.143 0.568 189 L N -3.616 117.654 121.223 0.079 0.000 2.818 189 L HA 0.138 nan 4.340 nan 0.000 0.243 189 L C -0.510 176.292 176.870 -0.112 0.000 1.185 189 L CA -0.752 54.108 54.840 0.034 0.000 0.988 189 L CB 0.015 42.124 42.059 0.083 0.000 1.292 189 L HN -0.586 7.525 8.230 0.078 0.165 0.519 190 A N -1.497 121.147 122.820 -0.294 0.000 2.793 190 A HA 0.289 nan 4.320 nan 0.000 0.301 190 A C -0.130 177.205 177.584 -0.416 0.000 1.172 190 A CA -0.088 51.765 52.037 -0.308 0.000 0.973 190 A CB 0.191 19.041 19.000 -0.249 0.000 1.164 190 A HN -0.792 7.023 8.150 -0.428 0.079 0.542 191 Y N -2.786 117.407 120.300 -0.179 0.000 2.468 191 Y HA 0.011 nan 4.550 nan 0.000 0.268 191 Y C 1.233 176.928 175.900 -0.341 0.000 1.177 191 Y CA -0.653 57.305 58.100 -0.237 0.000 1.265 191 Y CB -0.341 37.921 38.460 -0.330 0.000 1.103 191 Y HN -0.102 7.968 8.280 -0.257 0.056 0.522 192 G N 1.119 109.807 108.800 -0.186 0.000 2.491 192 G HA2 -0.324 nan 3.960 nan 0.000 0.218 192 G HA3 -0.324 nan 3.960 nan 0.000 0.218 192 G C -1.229 173.582 174.900 -0.150 0.000 1.180 192 G CA 2.368 47.353 45.100 -0.192 0.000 0.774 192 G HN 0.613 8.727 8.290 -0.180 0.068 0.562 193 P HA -0.162 nan 4.420 nan 0.000 0.216 193 P C 0.912 178.174 177.300 -0.063 0.000 1.150 193 P CA 2.608 65.670 63.100 -0.063 0.000 0.837 193 P CB -0.301 31.379 31.700 -0.034 0.000 0.786 194 D N -2.775 117.579 120.400 -0.078 0.000 2.144 194 D HA -0.262 nan 4.640 nan 0.000 0.200 194 D C 1.692 177.891 176.300 -0.169 0.000 0.978 194 D CA 3.334 57.236 54.000 -0.163 0.000 0.833 194 D CB -0.782 39.834 40.800 -0.308 0.000 0.961 194 D HN 0.010 8.336 8.370 -0.057 0.010 0.470 195 A N -1.230 121.465 122.820 -0.209 0.000 2.015 195 A HA -0.169 nan 4.320 nan 0.000 0.219 195 A C 1.009 178.517 177.584 -0.127 0.000 1.163 195 A CA 2.316 54.217 52.037 -0.227 0.000 0.646 195 A CB -0.382 18.325 19.000 -0.488 0.000 0.806 195 A HN -0.077 7.839 8.150 -0.257 0.080 0.448 196 R N -3.593 116.841 120.500 -0.110 0.000 2.210 196 R HA -0.028 nan 4.340 nan 0.000 0.203 196 R C 0.843 177.119 176.300 -0.040 0.000 1.010 196 R CA 1.458 57.513 56.100 -0.076 0.000 1.008 196 R CB 0.570 30.827 30.300 -0.072 0.000 0.923 196 R HN -0.431 7.635 8.270 -0.121 0.131 0.469 197 G N -1.633 107.154 108.800 -0.021 0.000 2.443 197 G HA2 0.455 nan 3.960 nan 0.000 0.188 197 G HA3 0.455 nan 3.960 nan 0.000 0.188 197 G C -1.899 173.038 174.900 0.061 0.000 1.654 197 G CA 0.283 45.392 45.100 0.015 0.000 0.685 197 G HN -0.355 7.813 8.290 -0.035 0.101 0.694 198 P HA -0.218 nan 4.420 nan 0.000 0.216 198 P C 1.187 178.662 177.300 0.291 0.000 1.153 198 P CA 2.553 65.779 63.100 0.211 0.000 0.858 198 P CB -0.234 31.652 31.700 0.310 0.000 0.789 199 A N -1.933 121.007 122.820 0.199 0.000 1.858 199 A HA -0.120 nan 4.320 nan 0.000 0.216 199 A C -0.778 176.957 177.584 0.250 0.000 1.190 199 A CA 4.799 56.994 52.037 0.264 0.000 0.617 199 A CB -2.618 16.487 19.000 0.175 0.000 0.827 199 A HN 0.251 8.426 8.150 0.042 0.000 0.443 200 P HA -0.190 nan 4.420 nan 0.000 0.219 200 P C 1.883 179.233 177.300 0.083 0.000 1.150 200 P CA 2.650 65.784 63.100 0.057 0.000 0.814 200 P CB -0.543 31.143 31.700 -0.024 0.000 0.787 201 E N -0.853 119.411 120.200 0.106 0.000 2.110 201 E HA -0.350 nan 4.350 nan 0.000 0.193 201 E C 2.309 178.996 176.600 0.145 0.000 0.988 201 E CA 3.289 59.746 56.400 0.094 0.000 0.804 201 E CB -0.441 29.315 29.700 0.093 0.000 0.745 201 E HN -0.414 8.011 8.360 0.110 0.000 0.458 202 F N 1.491 121.489 119.950 0.079 0.000 2.075 202 F HA -0.345 nan 4.527 nan 0.000 0.297 202 F C 1.232 177.080 175.800 0.080 0.000 1.113 202 F CA 3.535 61.584 58.000 0.082 0.000 1.218 202 F CB 0.192 39.260 39.000 0.113 0.000 0.984 202 F HN -0.222 8.298 8.300 0.380 0.008 0.472 203 L N -1.223 120.075 121.223 0.123 0.000 2.012 203 L HA -0.512 nan 4.340 nan 0.000 0.210 203 L C 2.233 179.102 176.870 -0.002 0.000 1.073 203 L CA 3.564 58.415 54.840 0.017 0.000 0.748 203 L CB -0.309 41.816 42.059 0.110 0.000 0.891 203 L HN -0.357 8.071 8.230 0.330 0.000 0.431 204 I N -1.763 118.837 120.570 0.050 0.000 2.226 204 I HA -0.595 nan 4.170 nan 0.000 0.245 204 I C 1.888 178.033 176.117 0.046 0.000 1.100 204 I CA 4.465 65.826 61.300 0.102 0.000 1.374 204 I CB -0.386 37.594 38.000 -0.033 0.000 1.057 204 I HN 0.373 8.612 8.210 0.049 0.000 0.413 205 E N 0.214 120.393 120.200 -0.036 0.000 2.110 205 E HA -0.363 nan 4.350 nan 0.000 0.193 205 E C 2.613 179.150 176.600 -0.106 0.000 0.988 205 E CA 3.406 59.770 56.400 -0.061 0.000 0.804 205 E CB -0.419 29.243 29.700 -0.063 0.000 0.745 205 E HN -0.297 8.040 8.360 -0.037 0.000 0.458 206 K N -1.083 119.186 120.400 -0.217 0.000 2.097 206 K HA -0.212 nan 4.320 nan 0.000 0.205 206 K C 2.585 179.130 176.600 -0.091 0.000 1.050 206 K CA 2.417 58.570 56.287 -0.223 0.000 0.938 206 K CB -0.257 32.012 32.500 -0.385 0.000 0.718 206 K HN -0.240 7.831 8.250 -0.299 0.000 0.442 207 V N 0.291 120.188 119.914 -0.028 0.000 2.307 207 V HA -0.409 nan 4.120 nan 0.000 0.245 207 V C 2.094 178.205 176.094 0.028 0.000 1.045 207 V CA 4.534 66.838 62.300 0.006 0.000 1.024 207 V CB -0.764 31.086 31.823 0.044 0.000 0.651 207 V HN 0.087 8.266 8.190 -0.018 0.000 0.449 208 R N -1.029 119.516 120.500 0.076 0.000 2.105 208 R HA -0.391 nan 4.340 nan 0.000 0.239 208 R C 2.110 178.418 176.300 0.015 0.000 1.135 208 R CA 3.220 59.359 56.100 0.065 0.000 0.967 208 R CB -0.276 30.057 30.300 0.055 0.000 0.861 208 R HN 0.253 8.582 8.270 0.098 0.000 0.442 209 A N -1.478 121.335 122.820 -0.012 0.000 1.855 209 A HA -0.098 nan 4.320 nan 0.000 0.215 209 A C 2.348 179.916 177.584 -0.025 0.000 1.191 209 A CA 2.755 54.778 52.037 -0.024 0.000 0.613 209 A CB -0.095 18.879 19.000 -0.043 0.000 0.829 209 A HN -0.356 7.776 8.150 -0.021 0.006 0.442 210 V N -4.871 115.024 119.914 -0.032 0.000 2.515 210 V HA -0.288 nan 4.120 nan 0.000 0.250 210 V C 1.638 177.716 176.094 -0.026 0.000 1.058 210 V CA 2.904 65.186 62.300 -0.031 0.000 1.064 210 V CB -0.686 31.117 31.823 -0.033 0.000 0.675 210 V HN -0.195 7.972 8.190 -0.039 0.000 0.461 211 R N -1.870 118.616 120.500 -0.024 0.000 2.317 211 R HA 0.098 nan 4.340 nan 0.000 0.208 211 R C 0.497 176.789 176.300 -0.013 0.000 0.914 211 R CA -0.046 56.039 56.100 -0.025 0.000 1.060 211 R CB 0.176 30.455 30.300 -0.036 0.000 1.015 211 R HN -0.084 8.173 8.270 -0.021 0.000 0.498 212 G N -1.033 107.762 108.800 -0.009 0.000 2.471 212 G HA2 0.178 nan 3.960 nan 0.000 0.332 212 G HA3 0.178 nan 3.960 nan 0.000 0.332 212 G C -1.720 173.174 174.900 -0.009 0.000 1.176 212 G CA -0.769 44.328 45.100 -0.005 0.000 0.949 212 G HN -0.517 7.569 8.290 -0.012 0.197 0.488 213 S N 0.000 115.696 115.700 -0.007 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 213 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 213 S HN 0.000 8.307 8.310 -0.004 0.000 0.517