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 3n9u_1_A DATA FIRST_RESID 22 DATA SEQUENCE NKYIQQTKPL TLERTINLYP LTNYTFGTKE PLYEKDSSVA ARFQRMREEF DATA SEQUENCE DKIGMRRTVE GVLIVHEHRL PHVLLLQLGT TFFKLPGGEL NPGEDEVEGL DATA SEQUENCE KRLMTEILGR QDGVLQDWVI DDCIGNWWRP NFEPPQYPYI PAHITKPKEH DATA SEQUENCE KKLFLVQLQE KALFAVPKNY KLVAAPLFEL YDNAPGYGPI ISSLPQLLSR DATA SEQUENCE FNFIYN 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.419 175.510 -0.151 0.000 1.280 22 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 22 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 23 K N 0.631 120.934 120.400 -0.162 0.000 2.395 23 K HA 0.517 4.836 4.320 -0.000 0.000 0.247 23 K C -1.077 175.392 176.600 -0.218 0.000 0.973 23 K CA -0.645 55.551 56.287 -0.153 0.000 0.828 23 K CB 1.759 34.237 32.500 -0.036 0.000 1.272 23 K HN 0.324 nan 8.250 nan 0.000 0.439 24 Y N 1.052 121.355 120.300 0.005 0.000 2.309 24 Y HA 0.206 4.756 4.550 -0.000 0.000 0.327 24 Y C 0.678 176.582 175.900 0.006 0.000 1.172 24 Y CA -0.415 57.688 58.100 0.005 0.000 1.280 24 Y CB 0.409 38.872 38.460 0.005 0.000 1.234 24 Y HN 0.276 nan 8.280 nan 0.000 0.512 25 I N 4.374 125.044 120.570 0.167 0.000 2.533 25 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 25 I C -0.003 176.171 176.117 0.095 0.000 1.109 25 I CA -0.304 61.055 61.300 0.097 0.000 1.412 25 I CB 0.254 38.296 38.000 0.070 0.000 1.396 25 I HN 0.417 nan 8.210 nan 0.000 0.543 26 Q N 6.009 125.851 119.800 0.070 0.000 2.260 26 Q HA 0.308 4.648 4.340 -0.000 0.000 0.242 26 Q C -0.423 175.599 176.000 0.037 0.000 0.932 26 Q CA -0.547 55.287 55.803 0.052 0.000 0.891 26 Q CB 1.255 30.021 28.738 0.046 0.000 1.222 26 Q HN 0.541 nan 8.270 nan 0.000 0.453 27 Q N 0.949 120.765 119.800 0.027 0.000 2.395 27 Q HA 0.074 4.414 4.340 -0.000 0.000 0.271 27 Q C -0.049 175.964 176.000 0.021 0.000 1.026 27 Q CA 0.132 55.947 55.803 0.021 0.000 0.900 27 Q CB 0.373 29.119 28.738 0.013 0.000 1.266 27 Q HN 0.602 nan 8.270 nan 0.000 0.430 28 T N -0.910 113.656 114.554 0.020 0.000 2.946 28 T HA -0.000 4.350 4.350 -0.000 0.000 0.311 28 T C 0.105 174.816 174.700 0.019 0.000 1.063 28 T CA -0.686 61.425 62.100 0.020 0.000 1.139 28 T CB 0.741 69.620 68.868 0.017 0.000 0.994 28 T HN 0.327 nan 8.240 nan 0.000 0.547 29 K N 3.338 123.751 120.400 0.021 0.000 2.339 29 K HA 0.286 4.606 4.320 -0.000 0.000 0.286 29 K C -2.513 174.097 176.600 0.017 0.000 1.050 29 K CA -1.697 54.602 56.287 0.020 0.000 0.956 29 K CB -0.646 31.869 32.500 0.024 0.000 0.990 29 K HN 0.722 nan 8.250 nan 0.000 0.475 30 P HA 0.057 nan 4.420 nan 0.000 0.264 30 P C -0.449 176.857 177.300 0.012 0.000 1.193 30 P CA -0.031 63.075 63.100 0.011 0.000 0.763 30 P CB 0.289 31.993 31.700 0.007 0.000 0.810 31 L N 4.127 125.356 121.223 0.011 0.000 2.325 31 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 31 L C 0.295 177.168 176.870 0.006 0.000 1.089 31 L CA 0.282 55.130 54.840 0.012 0.000 0.836 31 L CB -0.081 41.986 42.059 0.013 0.000 1.184 31 L HN 0.553 nan 8.230 nan 0.000 0.444 32 T N 0.556 115.113 114.554 0.004 0.000 2.903 32 T HA 0.384 4.734 4.350 -0.000 0.000 0.299 32 T C 0.637 175.332 174.700 -0.008 0.000 1.093 32 T CA -0.880 61.217 62.100 -0.005 0.000 1.002 32 T CB 1.458 70.320 68.868 -0.011 0.000 1.127 32 T HN 0.367 nan 8.240 nan 0.000 0.488 33 L N -0.250 120.961 121.223 -0.020 0.000 2.558 33 L HA 0.254 4.594 4.340 -0.000 0.000 0.225 33 L C 1.158 177.992 176.870 -0.061 0.000 1.128 33 L CA 0.124 54.946 54.840 -0.031 0.000 0.868 33 L CB -0.182 41.857 42.059 -0.034 0.000 1.006 33 L HN 0.737 nan 8.230 nan 0.000 0.454 34 E N 1.769 121.934 120.200 -0.058 0.000 2.415 34 E HA -0.021 4.329 4.350 -0.000 0.000 0.260 34 E C -0.371 176.195 176.600 -0.057 0.000 1.016 34 E CA 0.189 56.542 56.400 -0.078 0.000 0.924 34 E CB 0.408 30.072 29.700 -0.060 0.000 0.961 34 E HN -0.035 nan 8.360 nan 0.000 0.459 35 R N 3.753 124.205 120.500 -0.081 0.000 2.295 35 R HA 0.338 4.678 4.340 -0.000 0.000 0.324 35 R C -0.755 175.563 176.300 0.030 0.000 0.968 35 R CA -0.558 55.553 56.100 0.018 0.000 0.837 35 R CB 1.520 31.891 30.300 0.119 0.000 1.133 35 R HN 0.468 nan 8.270 nan 0.000 0.450 36 T N 4.152 118.724 114.554 0.030 0.000 2.794 36 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 36 T C 0.158 174.873 174.700 0.025 0.000 0.987 36 T CA -0.427 61.671 62.100 -0.003 0.000 0.993 36 T CB 1.010 69.872 68.868 -0.011 0.000 0.939 36 T HN 0.221 nan 8.240 nan 0.000 0.449 37 I N 3.569 124.141 120.570 0.004 0.000 2.466 37 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 37 I C -0.188 175.963 176.117 0.056 0.000 1.026 37 I CA -0.925 60.410 61.300 0.059 0.000 1.078 37 I CB 1.920 39.980 38.000 0.100 0.000 1.249 37 I HN 0.514 nan 8.210 nan 0.000 0.429 38 N N 6.773 125.483 118.700 0.016 0.000 2.458 38 N HA 0.446 5.186 4.740 -0.000 0.000 0.270 38 N C -0.595 174.804 175.510 -0.185 0.000 1.102 38 N CA -0.145 52.828 53.050 -0.129 0.000 0.967 38 N CB 1.656 40.080 38.487 -0.107 0.000 1.078 38 N HN 0.438 nan 8.380 nan 0.000 0.471 39 L N 2.558 123.587 121.223 -0.323 0.000 2.330 39 L HA 0.527 4.867 4.340 -0.000 0.000 0.271 39 L C -0.736 175.943 176.870 -0.319 0.000 1.013 39 L CA -0.876 53.854 54.840 -0.183 0.000 0.816 39 L CB 0.914 42.913 42.059 -0.099 0.000 1.287 39 L HN 0.399 nan 8.230 nan 0.000 0.435 40 Y N 0.147 120.663 120.300 0.360 0.000 2.570 40 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 40 Y C -2.305 173.651 175.900 0.092 0.000 1.014 40 Y CA -2.689 55.590 58.100 0.297 0.000 1.063 40 Y CB 1.259 39.843 38.460 0.207 0.000 1.272 40 Y HN 0.355 nan 8.280 nan 0.000 0.477 41 P HA -0.049 nan 4.420 nan 0.000 0.266 41 P C 0.699 177.951 177.300 -0.080 0.000 1.195 41 P CA 0.016 62.901 63.100 -0.359 0.000 0.768 41 P CB 0.728 32.310 31.700 -0.195 0.000 0.838 42 L N 4.420 125.553 121.223 -0.150 0.000 2.051 42 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 42 L C 1.884 178.805 176.870 0.085 0.000 1.076 42 L CA 2.783 57.635 54.840 0.020 0.000 0.758 42 L CB -1.818 40.150 42.059 -0.151 0.000 0.890 42 L HN 0.464 nan 8.230 nan 0.000 0.433 43 T N -4.011 110.520 114.554 -0.038 0.000 3.113 43 T HA -0.054 4.295 4.350 -0.000 0.000 0.263 43 T C 1.536 176.172 174.700 -0.106 0.000 1.143 43 T CA 0.919 62.994 62.100 -0.042 0.000 1.090 43 T CB -0.732 68.102 68.868 -0.057 0.000 0.922 43 T HN 0.310 nan 8.240 nan 0.000 0.521 44 N N 0.710 119.279 118.700 -0.219 0.000 2.550 44 N HA 0.099 4.839 4.740 -0.000 0.000 0.186 44 N C -0.891 174.196 175.510 -0.705 0.000 1.110 44 N CA 0.403 53.156 53.050 -0.495 0.000 0.912 44 N CB -0.175 37.901 38.487 -0.686 0.000 0.968 44 N HN 0.595 nan 8.380 nan 0.000 0.448 45 Y N -0.897 119.398 120.300 -0.009 0.000 2.376 45 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 45 Y C 0.601 176.544 175.900 0.072 0.000 0.965 45 Y CA -1.187 56.920 58.100 0.012 0.000 1.078 45 Y CB 1.578 40.136 38.460 0.164 0.000 1.193 45 Y HN -0.201 nan 8.280 nan 0.000 0.452 46 T N 0.010 114.650 114.554 0.143 0.000 2.887 46 T HA 0.860 5.210 4.350 -0.000 0.000 0.292 46 T C -1.118 173.751 174.700 0.281 0.000 1.087 46 T CA -0.942 61.248 62.100 0.150 0.000 1.009 46 T CB 1.935 70.787 68.868 -0.027 0.000 1.203 46 T HN 0.503 nan 8.240 nan 0.000 0.518 47 F N -1.576 118.436 119.950 0.102 0.000 2.619 47 F HA 0.862 5.389 4.527 -0.000 0.000 0.308 47 F C -0.181 175.666 175.800 0.078 0.000 1.097 47 F CA -1.122 56.959 58.000 0.135 0.000 0.953 47 F CB 1.151 40.287 39.000 0.228 0.000 1.287 47 F HN 0.947 nan 8.300 nan 0.000 0.446 48 G N 0.430 109.330 108.800 0.168 0.000 2.521 48 G HA2 0.577 4.537 3.960 -0.000 0.000 0.323 48 G HA3 0.577 4.537 3.960 -0.000 0.000 0.323 48 G C -1.378 173.662 174.900 0.234 0.000 1.211 48 G CA -0.961 44.185 45.100 0.076 0.000 0.979 48 G HN 0.758 nan 8.290 nan 0.000 0.490 49 T N 0.300 114.938 114.554 0.141 0.000 2.867 49 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 49 T C 0.276 175.023 174.700 0.078 0.000 1.000 49 T CA -0.471 61.717 62.100 0.146 0.000 1.042 49 T CB 1.476 70.408 68.868 0.107 0.000 0.973 49 T HN 0.735 nan 8.240 nan 0.000 0.465 50 K N 1.338 121.767 120.400 0.048 0.000 2.208 50 K HA 0.599 4.919 4.320 -0.000 0.000 0.241 50 K C -0.660 175.924 176.600 -0.027 0.000 1.087 50 K CA -1.101 55.191 56.287 0.009 0.000 0.883 50 K CB 1.213 33.717 32.500 0.007 0.000 1.360 50 K HN 0.369 nan 8.250 nan 0.000 0.496 51 E N 1.572 121.749 120.200 -0.038 0.000 2.415 51 E HA 0.100 4.450 4.350 -0.000 0.000 0.262 51 E C -2.192 174.332 176.600 -0.127 0.000 1.038 51 E CA -1.714 54.657 56.400 -0.049 0.000 0.921 51 E CB 0.344 30.031 29.700 -0.022 0.000 0.950 51 E HN 0.311 nan 8.360 nan 0.000 0.438 52 P HA -0.044 nan 4.420 nan 0.000 0.268 52 P C -1.016 175.990 177.300 -0.491 0.000 1.208 52 P CA -0.015 62.873 63.100 -0.354 0.000 0.777 52 P CB 0.432 31.948 31.700 -0.308 0.000 0.875 53 L N 3.049 123.805 121.223 -0.778 0.000 2.362 53 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 53 L C -1.508 174.908 176.870 -0.757 0.000 1.002 53 L CA -0.636 53.821 54.840 -0.640 0.000 0.818 53 L CB 1.045 42.740 42.059 -0.607 0.000 1.298 53 L HN 0.232 nan 8.230 nan 0.000 0.420 54 Y N 2.149 122.414 120.300 -0.059 0.000 2.391 54 Y HA 0.499 5.049 4.550 -0.000 0.000 0.341 54 Y C 0.067 175.966 175.900 -0.002 0.000 0.965 54 Y CA -0.791 57.302 58.100 -0.012 0.000 1.067 54 Y CB 1.631 40.074 38.460 -0.028 0.000 1.199 54 Y HN 0.556 nan 8.280 nan 0.000 0.450 55 E N 1.993 122.271 120.200 0.130 0.000 2.369 55 E HA 0.163 4.513 4.350 -0.000 0.000 0.255 55 E C 0.394 177.029 176.600 0.058 0.000 1.172 55 E CA -0.539 55.903 56.400 0.070 0.000 0.932 55 E CB 1.097 30.820 29.700 0.038 0.000 1.040 55 E HN 0.650 nan 8.360 nan 0.000 0.454 56 K N 0.382 120.798 120.400 0.028 0.000 2.147 56 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 56 K C -0.112 176.487 176.600 -0.001 0.000 1.049 56 K CA 1.066 57.361 56.287 0.013 0.000 0.936 56 K CB 0.118 32.620 32.500 0.003 0.000 0.722 56 K HN 0.439 nan 8.250 nan 0.000 0.446 57 D N -1.050 119.342 120.400 -0.013 0.000 2.498 57 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 57 D C 0.164 176.447 176.300 -0.028 0.000 1.070 57 D CA -0.144 53.838 54.000 -0.030 0.000 0.842 57 D CB 2.062 42.825 40.800 -0.062 0.000 1.361 57 D HN -0.015 nan 8.370 nan 0.000 0.484 58 S N -0.269 115.414 115.700 -0.029 0.000 2.524 58 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 58 S C 0.861 175.436 174.600 -0.041 0.000 1.040 58 S CA -0.210 57.965 58.200 -0.041 0.000 0.915 58 S CB 0.157 63.339 63.200 -0.030 0.000 0.831 58 S HN 0.443 nan 8.310 nan 0.000 0.492 59 S N 0.705 116.389 115.700 -0.025 0.000 2.651 59 S HA 0.594 5.064 4.470 -0.000 0.000 0.291 59 S C 1.147 175.748 174.600 0.002 0.000 1.141 59 S CA -0.480 57.717 58.200 -0.005 0.000 1.027 59 S CB 1.439 64.641 63.200 0.004 0.000 1.043 59 S HN 0.033 nan 8.310 nan 0.000 0.530 60 V N 2.168 122.109 119.914 0.044 0.000 2.287 60 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 60 V C 3.000 179.183 176.094 0.148 0.000 1.053 60 V CA 2.472 64.833 62.300 0.101 0.000 1.027 60 V CB -1.765 30.166 31.823 0.180 0.000 0.646 60 V HN 1.020 nan 8.190 nan 0.000 0.447 61 A N -0.080 122.812 122.820 0.120 0.000 1.898 61 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 61 A C 2.418 180.052 177.584 0.083 0.000 1.181 61 A CA 2.017 54.129 52.037 0.125 0.000 0.620 61 A CB -0.756 18.289 19.000 0.075 0.000 0.819 61 A HN 0.575 nan 8.150 nan 0.000 0.442 62 A N -0.258 122.581 122.820 0.031 0.000 1.898 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 62 A C 2.233 179.794 177.584 -0.038 0.000 1.181 62 A CA 1.654 53.690 52.037 -0.001 0.000 0.620 62 A CB -0.537 18.455 19.000 -0.013 0.000 0.819 62 A HN 0.566 nan 8.150 nan 0.000 0.442 63 R N -1.359 119.078 120.500 -0.105 0.000 2.094 63 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 63 R C 1.672 177.801 176.300 -0.284 0.000 1.137 63 R CA 2.301 58.238 56.100 -0.273 0.000 0.943 63 R CB -0.443 29.545 30.300 -0.519 0.000 0.850 63 R HN 0.462 nan 8.270 nan 0.000 0.433 64 F N 0.593 120.566 119.950 0.040 0.000 2.456 64 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 64 F C 2.564 178.348 175.800 -0.027 0.000 1.104 64 F CA 0.803 58.831 58.000 0.047 0.000 1.435 64 F CB -0.480 38.564 39.000 0.073 0.000 1.078 64 F HN 0.165 nan 8.300 nan 0.000 0.546 65 Q N 1.265 121.125 119.800 0.099 0.000 2.020 65 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 65 Q C 2.375 178.369 176.000 -0.011 0.000 0.982 65 Q CA 1.874 57.687 55.803 0.016 0.000 0.838 65 Q CB -0.365 28.383 28.738 0.015 0.000 0.899 65 Q HN 0.321 nan 8.270 nan 0.000 0.423 66 R N -0.686 119.813 120.500 -0.002 0.000 2.091 66 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 66 R C 2.390 178.709 176.300 0.032 0.000 1.136 66 R CA 1.726 57.828 56.100 0.004 0.000 0.959 66 R CB -0.341 29.956 30.300 -0.005 0.000 0.856 66 R HN 0.476 nan 8.270 nan 0.000 0.437 67 M N 0.154 119.789 119.600 0.058 0.000 2.117 67 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 67 M C 2.143 178.527 176.300 0.140 0.000 1.065 67 M CA 1.733 57.139 55.300 0.177 0.000 1.114 67 M CB -0.037 32.749 32.600 0.310 0.000 1.361 67 M HN 0.150 nan 8.290 nan 0.000 0.408 68 R N -0.017 120.360 120.500 -0.206 0.000 2.080 68 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 68 R C 2.031 178.267 176.300 -0.107 0.000 1.137 68 R CA 2.156 57.929 56.100 -0.544 0.000 0.943 68 R CB -0.523 29.420 30.300 -0.595 0.000 0.846 68 R HN 0.516 nan 8.270 nan 0.000 0.431 69 E N 0.520 120.690 120.200 -0.050 0.000 2.049 69 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 69 E C 2.000 178.634 176.600 0.057 0.000 1.007 69 E CA 1.678 58.082 56.400 0.006 0.000 0.809 69 E CB -0.056 29.646 29.700 0.002 0.000 0.749 69 E HN 0.416 nan 8.360 nan 0.000 0.450 70 E N -0.113 120.139 120.200 0.087 0.000 2.150 70 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 70 E C 1.845 178.540 176.600 0.158 0.000 0.985 70 E CA 0.569 57.032 56.400 0.106 0.000 0.814 70 E CB -0.159 29.606 29.700 0.108 0.000 0.752 70 E HN 0.187 nan 8.360 nan 0.000 0.466 71 F N 2.435 122.455 119.950 0.116 0.000 2.126 71 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 71 F C 1.736 177.615 175.800 0.131 0.000 1.096 71 F CA 1.539 59.651 58.000 0.187 0.000 1.255 71 F CB 0.002 39.238 39.000 0.393 0.000 0.997 71 F HN -0.073 nan 8.300 nan 0.000 0.479 72 D N 0.152 120.629 120.400 0.127 0.000 2.117 72 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 72 D C 2.119 178.386 176.300 -0.055 0.000 0.987 72 D CA 1.296 55.306 54.000 0.016 0.000 0.829 72 D CB -0.097 40.743 40.800 0.067 0.000 0.961 72 D HN 0.255 nan 8.370 nan 0.000 0.460 73 K N 0.458 120.843 120.400 -0.025 0.000 1.980 73 K HA 0.010 4.329 4.320 -0.000 0.000 0.208 73 K C 2.123 178.690 176.600 -0.055 0.000 1.043 73 K CA 0.792 57.062 56.287 -0.028 0.000 0.938 73 K CB -0.093 32.406 32.500 -0.002 0.000 0.724 73 K HN 0.250 nan 8.250 nan 0.000 0.438 74 I N -3.881 116.658 120.570 -0.052 0.000 4.057 74 I HA 0.401 4.571 4.170 -0.000 0.000 0.334 74 I C 0.848 176.908 176.117 -0.095 0.000 1.308 74 I CA -0.003 61.268 61.300 -0.048 0.000 1.125 74 I CB 0.479 38.479 38.000 0.000 0.000 1.034 74 I HN 0.203 nan 8.210 nan 0.000 0.401 75 G N 2.389 111.048 108.800 -0.234 0.000 2.484 75 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 75 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 75 G C -0.242 174.620 174.900 -0.062 0.000 1.250 75 G CA -0.044 44.794 45.100 -0.437 0.000 0.926 75 G HN 0.403 nan 8.290 nan 0.000 0.581 76 M N 1.368 121.069 119.600 0.167 0.000 2.284 76 M HA 0.276 4.756 4.480 -0.000 0.000 0.351 76 M C 1.046 177.512 176.300 0.278 0.000 1.443 76 M CA -0.062 55.482 55.300 0.406 0.000 1.031 76 M CB 0.226 33.035 32.600 0.349 0.000 1.893 76 M HN 0.647 nan 8.290 nan 0.000 0.456 77 R N 4.627 125.302 120.500 0.292 0.000 2.570 77 R HA 0.103 4.443 4.340 -0.000 0.000 0.277 77 R C -0.988 175.394 176.300 0.137 0.000 1.039 77 R CA 0.470 56.681 56.100 0.185 0.000 1.065 77 R CB 0.537 30.939 30.300 0.169 0.000 0.964 77 R HN 0.706 nan 8.270 nan 0.000 0.428 78 R N 2.773 123.320 120.500 0.079 0.000 2.337 78 R HA 0.264 4.604 4.340 -0.000 0.000 0.319 78 R C -0.971 175.314 176.300 -0.025 0.000 0.954 78 R CA -0.506 55.604 56.100 0.017 0.000 0.840 78 R CB 2.266 32.583 30.300 0.027 0.000 1.164 78 R HN 0.554 nan 8.270 nan 0.000 0.472 79 T N 2.295 116.805 114.554 -0.073 0.000 2.888 79 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 79 T C -0.470 174.180 174.700 -0.084 0.000 1.017 79 T CA -0.698 61.362 62.100 -0.066 0.000 1.022 79 T CB 1.725 70.559 68.868 -0.058 0.000 1.013 79 T HN 0.367 nan 8.240 nan 0.000 0.465 80 V N 0.235 120.128 119.914 -0.035 0.000 2.709 80 V HA 0.796 4.916 4.120 -0.000 0.000 0.308 80 V C -0.944 175.158 176.094 0.014 0.000 1.062 80 V CA -0.929 61.395 62.300 0.040 0.000 0.901 80 V CB 2.025 33.893 31.823 0.075 0.000 1.003 80 V HN 0.896 nan 8.190 nan 0.000 0.425 81 E N 2.062 122.298 120.200 0.061 0.000 2.340 81 E HA 0.698 5.047 4.350 -0.000 0.000 0.273 81 E C -0.476 176.152 176.600 0.047 0.000 0.891 81 E CA -0.787 55.614 56.400 0.001 0.000 0.757 81 E CB 2.654 32.327 29.700 -0.044 0.000 1.231 81 E HN 1.111 nan 8.360 nan 0.000 0.439 82 G N 0.547 109.319 108.800 -0.047 0.000 2.379 82 G HA2 0.484 4.444 3.960 -0.000 0.000 0.327 82 G HA3 0.484 4.444 3.960 -0.000 0.000 0.327 82 G C -0.792 174.065 174.900 -0.072 0.000 1.145 82 G CA -0.405 44.660 45.100 -0.058 0.000 0.905 82 G HN 0.235 nan 8.290 nan 0.000 0.466 83 V N 3.328 123.221 119.914 -0.036 0.000 2.313 83 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 83 V C -0.564 175.492 176.094 -0.064 0.000 1.017 83 V CA -0.651 61.615 62.300 -0.055 0.000 0.823 83 V CB 0.886 32.691 31.823 -0.029 0.000 1.010 83 V HN 0.485 nan 8.190 nan 0.000 0.443 84 L N 6.717 127.884 121.223 -0.092 0.000 2.272 84 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 84 L C -0.202 176.604 176.870 -0.106 0.000 1.032 84 L CA 0.021 54.810 54.840 -0.084 0.000 0.810 84 L CB 1.326 43.313 42.059 -0.120 0.000 1.205 84 L HN 0.357 nan 8.230 nan 0.000 0.422 85 I N 4.483 124.996 120.570 -0.095 0.000 2.474 85 I HA 0.650 4.820 4.170 -0.000 0.000 0.294 85 I C 0.178 176.233 176.117 -0.104 0.000 1.005 85 I CA -0.646 60.578 61.300 -0.126 0.000 1.113 85 I CB 1.846 39.727 38.000 -0.198 0.000 1.289 85 I HN 0.385 nan 8.210 nan 0.000 0.436 86 V N 3.116 122.984 119.914 -0.076 0.000 3.145 86 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 86 V C -1.083 175.061 176.094 0.084 0.000 1.238 86 V CA -0.662 61.644 62.300 0.009 0.000 1.066 86 V CB 2.170 33.973 31.823 -0.032 0.000 1.144 86 V HN 0.973 nan 8.190 nan 0.000 0.465 87 H N -1.285 117.806 119.070 0.035 0.000 2.851 87 H HA 0.875 5.430 4.556 -0.000 0.000 0.372 87 H C -1.084 174.170 175.328 -0.124 0.000 1.158 87 H CA -0.445 55.636 56.048 0.054 0.000 1.159 87 H CB 2.105 32.024 29.762 0.263 0.000 1.757 87 H HN 0.962 nan 8.280 nan 0.000 0.546 88 E N 1.592 121.686 120.200 -0.176 0.000 2.308 88 E HA 0.223 4.573 4.350 -0.000 0.000 0.275 88 E C -0.723 175.858 176.600 -0.032 0.000 0.890 88 E CA -0.935 55.259 56.400 -0.344 0.000 0.754 88 E CB 0.711 30.034 29.700 -0.628 0.000 1.207 88 E HN 0.887 nan 8.360 nan 0.000 0.426 89 H N 3.396 122.552 119.070 0.142 0.000 2.741 89 H HA -0.190 4.366 4.556 -0.000 0.000 0.305 89 H C -0.166 175.165 175.328 0.005 0.000 1.169 89 H CA 1.180 57.286 56.048 0.096 0.000 1.144 89 H CB -1.390 28.437 29.762 0.108 0.000 1.397 89 H HN 0.767 nan 8.280 nan 0.000 0.409 90 R N -2.638 117.849 120.500 -0.022 0.000 3.627 90 R HA -0.211 4.129 4.340 -0.000 0.000 0.281 90 R C -0.105 175.874 176.300 -0.534 0.000 1.140 90 R CA 0.965 56.660 56.100 -0.675 0.000 0.761 90 R CB -1.279 28.630 30.300 -0.652 0.000 1.181 90 R HN 0.234 nan 8.270 nan 0.000 0.472 91 L N 0.177 121.385 121.223 -0.025 0.000 2.356 91 L HA 0.547 4.887 4.340 -0.000 0.000 0.277 91 L C -2.377 174.652 176.870 0.266 0.000 0.996 91 L CA -2.218 52.691 54.840 0.115 0.000 0.822 91 L CB 1.588 43.758 42.059 0.184 0.000 1.256 91 L HN -0.263 nan 8.230 nan 0.000 0.413 92 P HA 0.235 nan 4.420 nan 0.000 0.271 92 P C -1.571 175.742 177.300 0.022 0.000 1.218 92 P CA 0.097 63.224 63.100 0.044 0.000 0.780 92 P CB 0.439 31.951 31.700 -0.312 0.000 0.901 93 H N -0.283 118.708 119.070 -0.132 0.000 2.589 93 H HA 0.427 4.983 4.556 -0.000 0.000 0.351 93 H C -0.643 174.584 175.328 -0.169 0.000 1.074 93 H CA -0.740 55.213 56.048 -0.159 0.000 1.203 93 H CB 1.088 30.779 29.762 -0.119 0.000 1.558 93 H HN 0.007 nan 8.280 nan 0.000 0.522 94 V N 4.756 124.610 119.914 -0.100 0.000 2.439 94 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 94 V C 0.226 176.252 176.094 -0.113 0.000 1.039 94 V CA -0.729 61.498 62.300 -0.122 0.000 0.913 94 V CB 0.965 32.694 31.823 -0.157 0.000 0.983 94 V HN 0.566 nan 8.190 nan 0.000 0.460 95 L N 6.384 127.537 121.223 -0.117 0.000 2.360 95 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 95 L C -0.344 176.456 176.870 -0.118 0.000 1.121 95 L CA 0.123 54.889 54.840 -0.123 0.000 0.845 95 L CB 0.328 42.277 42.059 -0.184 0.000 1.143 95 L HN 0.427 nan 8.230 nan 0.000 0.452 96 L N 4.322 125.501 121.223 -0.074 0.000 2.341 96 L HA 0.547 4.887 4.340 -0.000 0.000 0.267 96 L C -0.535 176.340 176.870 0.009 0.000 1.009 96 L CA -0.781 54.051 54.840 -0.013 0.000 0.819 96 L CB 2.404 44.504 42.059 0.068 0.000 1.323 96 L HN 0.446 nan 8.230 nan 0.000 0.425 97 L N 2.264 123.486 121.223 -0.001 0.000 2.264 97 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 97 L C -0.140 176.685 176.870 -0.076 0.000 1.044 97 L CA -0.072 54.729 54.840 -0.064 0.000 0.807 97 L CB 1.228 43.214 42.059 -0.122 0.000 1.192 97 L HN 0.581 nan 8.230 nan 0.000 0.425 98 Q N 3.714 123.442 119.800 -0.119 0.000 2.347 98 Q HA 0.368 4.708 4.340 -0.000 0.000 0.262 98 Q C -0.028 175.764 176.000 -0.347 0.000 0.980 98 Q CA -0.484 55.144 55.803 -0.291 0.000 0.867 98 Q CB 1.319 29.937 28.738 -0.201 0.000 1.242 98 Q HN 0.742 nan 8.270 nan 0.000 0.453 99 L N 2.500 123.476 121.223 -0.410 0.000 2.640 99 L HA 0.509 4.849 4.340 -0.000 0.000 0.230 99 L C 0.755 177.435 176.870 -0.316 0.000 1.123 99 L CA 0.035 54.615 54.840 -0.433 0.000 0.900 99 L CB 0.550 42.239 42.059 -0.617 0.000 1.146 99 L HN 0.697 nan 8.230 nan 0.000 0.484 100 G N -1.564 107.063 108.800 -0.289 0.000 2.547 100 G HA2 0.242 4.201 3.960 -0.000 0.000 0.291 100 G HA3 0.242 4.201 3.960 -0.000 0.000 0.291 100 G C 0.184 174.946 174.900 -0.229 0.000 1.471 100 G CA -0.095 44.883 45.100 -0.204 0.000 0.798 100 G HN -0.191 nan 8.290 nan 0.000 0.504 101 T N 0.178 114.657 114.554 -0.126 0.000 2.653 101 T HA -0.207 4.142 4.350 -0.000 0.000 0.267 101 T C 1.979 176.617 174.700 -0.103 0.000 1.037 101 T CA 2.675 64.725 62.100 -0.082 0.000 1.159 101 T CB -0.380 68.469 68.868 -0.031 0.000 0.859 101 T HN 1.319 nan 8.240 nan 0.000 0.449 102 T N -1.713 112.768 114.554 -0.122 0.000 3.415 102 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 102 T C -0.597 173.995 174.700 -0.180 0.000 1.007 102 T CA -0.722 61.332 62.100 -0.077 0.000 0.958 102 T CB -0.628 68.222 68.868 -0.030 0.000 1.171 102 T HN 0.248 nan 8.240 nan 0.000 0.500 103 F N 1.965 121.531 119.950 -0.639 0.000 2.500 103 F HA 0.699 5.226 4.527 -0.000 0.000 0.349 103 F C -1.750 173.606 175.800 -0.741 0.000 1.127 103 F CA -1.502 56.195 58.000 -0.504 0.000 0.998 103 F CB 0.921 39.713 39.000 -0.347 0.000 1.237 103 F HN 0.125 nan 8.300 nan 0.000 0.439 104 F N 4.771 124.599 119.950 -0.203 0.000 2.551 104 F HA 0.593 5.119 4.527 -0.000 0.000 0.316 104 F C -0.630 175.081 175.800 -0.149 0.000 1.089 104 F CA -0.839 57.112 58.000 -0.082 0.000 0.915 104 F CB 2.240 41.243 39.000 0.006 0.000 1.186 104 F HN 0.331 nan 8.300 nan 0.000 0.456 105 K N 1.691 122.136 120.400 0.075 0.000 2.509 105 K HA 0.772 5.092 4.320 -0.000 0.000 0.266 105 K C -1.841 174.744 176.600 -0.025 0.000 0.987 105 K CA -0.965 55.317 56.287 -0.008 0.000 0.868 105 K CB 2.152 34.644 32.500 -0.013 0.000 1.421 105 K HN 0.582 nan 8.250 nan 0.000 0.444 106 L N 1.830 123.017 121.223 -0.061 0.000 2.399 106 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 106 L C -2.032 174.786 176.870 -0.086 0.000 1.114 106 L CA -2.267 52.525 54.840 -0.081 0.000 0.804 106 L CB 0.968 42.973 42.059 -0.090 0.000 1.146 106 L HN 0.573 nan 8.230 nan 0.000 0.451 107 P HA 0.221 nan 4.420 nan 0.000 0.267 107 P C -0.146 177.072 177.300 -0.136 0.000 1.205 107 P CA 0.261 63.282 63.100 -0.132 0.000 0.765 107 P CB 1.028 32.602 31.700 -0.211 0.000 0.828 108 G N 0.586 109.320 108.800 -0.110 0.000 2.351 108 G HA2 0.543 4.503 3.960 -0.000 0.000 0.279 108 G HA3 0.543 4.503 3.960 -0.000 0.000 0.279 108 G C -0.770 174.090 174.900 -0.067 0.000 1.297 108 G CA 0.294 45.334 45.100 -0.099 0.000 0.886 108 G HN 0.815 nan 8.290 nan 0.000 0.493 109 G N -1.351 107.415 108.800 -0.056 0.000 2.368 109 G HA2 0.470 4.430 3.960 -0.000 0.000 0.269 109 G HA3 0.470 4.430 3.960 -0.000 0.000 0.269 109 G C -1.445 173.435 174.900 -0.034 0.000 1.291 109 G CA -0.132 44.945 45.100 -0.039 0.000 0.903 109 G HN 0.781 nan 8.290 nan 0.000 0.483 110 E N 0.220 120.407 120.200 -0.021 0.000 2.283 110 E HA 0.516 4.865 4.350 -0.000 0.000 0.278 110 E C -0.053 176.540 176.600 -0.011 0.000 1.027 110 E CA -0.400 55.994 56.400 -0.010 0.000 0.843 110 E CB 1.765 31.467 29.700 0.004 0.000 1.062 110 E HN 0.360 nan 8.360 nan 0.000 0.401 111 L N 2.848 124.066 121.223 -0.007 0.000 2.395 111 L HA 0.194 4.534 4.340 -0.000 0.000 0.269 111 L C 0.373 177.247 176.870 0.007 0.000 1.133 111 L CA -0.290 54.546 54.840 -0.005 0.000 0.812 111 L CB 0.441 42.498 42.059 -0.003 0.000 1.125 111 L HN 0.508 nan 8.230 nan 0.000 0.452 112 N N 2.035 120.738 118.700 0.005 0.000 2.424 112 N HA 0.206 4.946 4.740 -0.000 0.000 0.257 112 N C -2.481 173.039 175.510 0.016 0.000 1.250 112 N CA -1.047 52.009 53.050 0.010 0.000 0.946 112 N CB 0.218 38.709 38.487 0.007 0.000 1.175 112 N HN 0.385 nan 8.380 nan 0.000 0.477 113 P HA 0.020 nan 4.420 nan 0.000 0.260 113 P C 0.651 177.962 177.300 0.019 0.000 1.185 113 P CA 0.889 64.001 63.100 0.020 0.000 0.763 113 P CB 0.210 31.919 31.700 0.015 0.000 0.776 114 G N 2.013 110.827 108.800 0.024 0.000 2.189 114 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 114 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 114 G C 0.260 175.172 174.900 0.021 0.000 0.975 114 G CA 0.096 45.211 45.100 0.024 0.000 0.644 114 G HN 0.624 nan 8.290 nan 0.000 0.537 115 E N 0.798 121.007 120.200 0.016 0.000 2.360 115 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 115 E C 0.269 176.874 176.600 0.008 0.000 1.022 115 E CA -0.261 56.144 56.400 0.008 0.000 0.887 115 E CB 0.274 29.974 29.700 0.000 0.000 0.990 115 E HN 0.316 nan 8.360 nan 0.000 0.426 116 D N 3.101 123.502 120.400 0.002 0.000 2.424 116 D HA -0.059 4.581 4.640 -0.000 0.000 0.244 116 D C 0.737 177.023 176.300 -0.023 0.000 1.134 116 D CA 0.428 54.428 54.000 0.000 0.000 0.881 116 D CB 0.867 41.664 40.800 -0.004 0.000 1.191 116 D HN 0.456 nan 8.370 nan 0.000 0.445 117 E N 1.642 121.838 120.200 -0.008 0.000 2.058 117 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 117 E C 1.918 178.395 176.600 -0.206 0.000 0.997 117 E CA 1.106 57.486 56.400 -0.032 0.000 0.801 117 E CB 0.059 29.827 29.700 0.114 0.000 0.746 117 E HN 0.366 nan 8.360 nan 0.000 0.450 118 V N 1.557 121.319 119.914 -0.252 0.000 2.323 118 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 118 V C 2.119 178.080 176.094 -0.221 0.000 1.041 118 V CA 1.547 63.620 62.300 -0.377 0.000 1.025 118 V CB -0.353 31.308 31.823 -0.270 0.000 0.656 118 V HN 0.175 nan 8.190 nan 0.000 0.451 119 E N 0.791 120.922 120.200 -0.117 0.000 2.106 119 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 119 E C 2.325 178.881 176.600 -0.073 0.000 0.984 119 E CA 1.354 57.715 56.400 -0.065 0.000 0.806 119 E CB -0.793 28.891 29.700 -0.028 0.000 0.750 119 E HN 0.593 nan 8.360 nan 0.000 0.458 120 G N 1.388 110.136 108.800 -0.087 0.000 2.418 120 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.217 120 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.217 120 G C 1.611 176.437 174.900 -0.122 0.000 1.158 120 G CA 0.745 45.797 45.100 -0.080 0.000 0.771 120 G HN 0.257 nan 8.290 nan 0.000 0.545 121 L N 0.606 121.713 121.223 -0.193 0.000 2.093 121 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 121 L C 2.669 179.366 176.870 -0.289 0.000 1.085 121 L CA 1.787 56.477 54.840 -0.250 0.000 0.755 121 L CB -0.470 41.376 42.059 -0.356 0.000 0.904 121 L HN 0.122 nan 8.230 nan 0.000 0.435 122 K N -0.618 119.647 120.400 -0.226 0.000 2.063 122 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 122 K C 2.268 178.825 176.600 -0.072 0.000 1.048 122 K CA 1.774 57.969 56.287 -0.154 0.000 0.928 122 K CB -0.310 32.231 32.500 0.068 0.000 0.713 122 K HN 0.342 nan 8.250 nan 0.000 0.442 123 R N 1.371 121.844 120.500 -0.045 0.000 2.073 123 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 123 R C 2.222 178.498 176.300 -0.039 0.000 1.134 123 R CA 1.260 57.355 56.100 -0.008 0.000 0.952 123 R CB -0.270 30.021 30.300 -0.014 0.000 0.850 123 R HN 0.120 nan 8.270 nan 0.000 0.433 124 L N 0.234 121.396 121.223 -0.100 0.000 2.093 124 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 124 L C 2.697 179.477 176.870 -0.149 0.000 1.085 124 L CA 1.069 55.845 54.840 -0.107 0.000 0.755 124 L CB -0.272 41.718 42.059 -0.116 0.000 0.904 124 L HN 0.302 nan 8.230 nan 0.000 0.435 125 M N -1.097 118.328 119.600 -0.292 0.000 2.132 125 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 125 M C 2.304 178.541 176.300 -0.106 0.000 1.065 125 M CA 1.695 56.725 55.300 -0.449 0.000 1.122 125 M CB -1.114 30.772 32.600 -1.191 0.000 1.365 125 M HN 0.227 nan 8.290 nan 0.000 0.411 126 T N 0.516 115.136 114.554 0.110 0.000 2.821 126 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 126 T C 1.697 176.489 174.700 0.153 0.000 1.046 126 T CA 1.285 63.578 62.100 0.322 0.000 1.139 126 T CB -0.187 68.879 68.868 0.330 0.000 0.871 126 T HN 0.455 nan 8.240 nan 0.000 0.454 127 E N 0.377 120.614 120.200 0.062 0.000 2.077 127 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 127 E C 2.064 178.669 176.600 0.008 0.000 0.989 127 E CA 0.945 57.360 56.400 0.026 0.000 0.800 127 E CB -0.157 29.541 29.700 -0.003 0.000 0.746 127 E HN 0.495 nan 8.360 nan 0.000 0.452 128 I N 0.034 120.600 120.570 -0.006 0.000 2.339 128 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 128 I C 1.966 178.091 176.117 0.012 0.000 1.096 128 I CA 0.905 62.190 61.300 -0.025 0.000 1.408 128 I CB 0.180 38.160 38.000 -0.034 0.000 1.092 128 I HN 0.052 nan 8.210 nan 0.000 0.423 129 L N -0.070 121.201 121.223 0.080 0.000 2.817 129 L HA 0.309 4.649 4.340 -0.000 0.000 0.248 129 L C 1.174 178.256 176.870 0.352 0.000 1.133 129 L CA -0.350 54.597 54.840 0.178 0.000 0.935 129 L CB 0.147 42.267 42.059 0.101 0.000 1.266 129 L HN 0.131 nan 8.230 nan 0.000 0.535 130 G N 2.003 110.998 108.800 0.324 0.000 2.305 130 G HA2 0.079 4.039 3.960 -0.000 0.000 0.243 130 G HA3 0.079 4.039 3.960 -0.000 0.000 0.243 130 G C 0.304 175.316 174.900 0.187 0.000 1.288 130 G CA -0.299 44.981 45.100 0.300 0.000 0.901 130 G HN 0.340 nan 8.290 nan 0.000 0.516 131 R N 2.585 123.169 120.500 0.140 0.000 2.623 131 R HA 0.085 4.425 4.340 -0.000 0.000 0.271 131 R C 0.131 176.460 176.300 0.048 0.000 1.043 131 R CA -0.218 55.927 56.100 0.076 0.000 1.083 131 R CB 0.907 31.212 30.300 0.010 0.000 0.974 131 R HN 0.485 nan 8.270 nan 0.000 0.436 132 Q N 1.325 121.149 119.800 0.040 0.000 2.319 132 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 132 Q C -0.229 175.777 176.000 0.010 0.000 0.896 132 Q CA 0.449 56.268 55.803 0.027 0.000 0.942 132 Q CB 0.507 29.262 28.738 0.028 0.000 1.083 132 Q HN 0.745 nan 8.270 nan 0.000 0.510 133 D N -0.930 119.470 120.400 -0.000 0.000 2.894 133 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 133 D C 1.129 177.419 176.300 -0.018 0.000 1.291 133 D CA 0.298 54.292 54.000 -0.011 0.000 0.840 133 D CB 0.121 40.910 40.800 -0.019 0.000 1.044 133 D HN 0.211 nan 8.370 nan 0.000 0.484 134 G N -0.360 108.432 108.800 -0.014 0.000 2.550 134 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.233 134 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.233 134 G C 0.329 175.212 174.900 -0.028 0.000 1.170 134 G CA 0.123 45.212 45.100 -0.018 0.000 0.693 134 G HN 0.462 nan 8.290 nan 0.000 0.512 135 V N 2.927 122.818 119.914 -0.039 0.000 2.458 135 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 135 V C 1.323 177.377 176.094 -0.066 0.000 1.009 135 V CA 0.165 62.431 62.300 -0.057 0.000 1.091 135 V CB 1.016 32.795 31.823 -0.073 0.000 0.960 135 V HN 0.442 nan 8.190 nan 0.000 0.476 136 L N 4.672 125.855 121.223 -0.067 0.000 2.477 136 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 136 L C 0.681 177.465 176.870 -0.145 0.000 1.157 136 L CA 0.158 54.952 54.840 -0.076 0.000 0.889 136 L CB 0.733 42.758 42.059 -0.057 0.000 1.158 136 L HN 0.690 nan 8.230 nan 0.000 0.473 137 Q N 2.614 122.298 119.800 -0.193 0.000 2.311 137 Q HA 0.029 4.368 4.340 -0.000 0.000 0.272 137 Q C -0.773 174.922 176.000 -0.508 0.000 1.012 137 Q CA 0.178 55.728 55.803 -0.421 0.000 0.891 137 Q CB 0.796 29.206 28.738 -0.547 0.000 1.201 137 Q HN 0.397 nan 8.270 nan 0.000 0.391 138 D N 3.803 123.892 120.400 -0.518 0.000 2.441 138 D HA 0.235 4.875 4.640 -0.000 0.000 0.231 138 D C -1.568 174.511 176.300 -0.368 0.000 1.073 138 D CA -0.416 53.374 54.000 -0.350 0.000 0.850 138 D CB 0.322 41.020 40.800 -0.169 0.000 1.062 138 D HN 0.405 nan 8.370 nan 0.000 0.524 139 W N 3.508 124.824 121.300 0.027 0.000 2.322 139 W HA 0.436 5.096 4.660 -0.000 0.000 0.307 139 W C -0.254 176.273 176.519 0.013 0.000 1.220 139 W CA -1.053 56.307 57.345 0.025 0.000 1.210 139 W CB 1.129 30.591 29.460 0.004 0.000 1.223 139 W HN 0.053 nan 8.180 nan 0.000 0.511 140 V N 6.239 126.302 119.914 0.249 0.000 2.333 140 V HA 0.341 4.461 4.120 -0.000 0.000 0.274 140 V C 0.023 176.202 176.094 0.142 0.000 1.028 140 V CA -0.699 61.694 62.300 0.155 0.000 0.851 140 V CB 0.381 32.277 31.823 0.122 0.000 1.000 140 V HN 0.406 nan 8.190 nan 0.000 0.456 141 I N 4.341 124.969 120.570 0.098 0.000 2.495 141 I HA 0.422 4.592 4.170 -0.000 0.000 0.277 141 I C -0.316 175.849 176.117 0.079 0.000 1.045 141 I CA -0.146 61.192 61.300 0.062 0.000 1.135 141 I CB 1.587 39.552 38.000 -0.059 0.000 1.241 141 I HN 0.481 nan 8.210 nan 0.000 0.469 142 D N 2.653 123.126 120.400 0.122 0.000 2.469 142 D HA 0.163 4.803 4.640 -0.000 0.000 0.213 142 D C -0.133 176.278 176.300 0.185 0.000 1.135 142 D CA 0.432 54.513 54.000 0.135 0.000 0.834 142 D CB 1.036 41.903 40.800 0.112 0.000 1.009 142 D HN 0.412 nan 8.370 nan 0.000 0.507 143 D N 0.671 121.213 120.400 0.236 0.000 2.696 143 D HA 0.128 4.768 4.640 -0.000 0.000 0.251 143 D C -0.680 175.777 176.300 0.261 0.000 1.188 143 D CA -0.395 53.758 54.000 0.255 0.000 0.876 143 D CB 2.682 43.643 40.800 0.269 0.000 1.334 143 D HN -0.046 nan 8.370 nan 0.000 0.540 144 C N 3.622 123.008 119.300 0.142 0.000 2.435 144 C HA 0.398 4.857 4.460 -0.000 0.000 0.375 144 C C 1.673 176.657 174.990 -0.010 0.000 1.281 144 C CA -0.303 58.642 59.018 -0.122 0.000 1.963 144 C CB -0.866 26.752 27.740 -0.204 0.000 2.490 144 C HN 0.697 nan 8.230 nan 0.000 0.557 145 I N 3.752 124.287 120.570 -0.059 0.000 3.339 145 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 145 I C 1.363 177.493 176.117 0.022 0.000 1.201 145 I CA 0.980 62.323 61.300 0.072 0.000 1.434 145 I CB 0.191 38.245 38.000 0.089 0.000 1.152 145 I HN 0.915 nan 8.210 nan 0.000 0.443 146 G N 0.105 108.866 108.800 -0.066 0.000 2.313 146 G HA2 0.202 4.162 3.960 -0.000 0.000 0.296 146 G HA3 0.202 4.162 3.960 -0.000 0.000 0.296 146 G C -1.930 172.900 174.900 -0.116 0.000 1.356 146 G CA -0.649 44.414 45.100 -0.060 0.000 0.833 146 G HN -0.076 nan 8.290 nan 0.000 0.552 147 N N -0.809 117.779 118.700 -0.187 0.000 2.264 147 N HA 0.597 5.337 4.740 -0.000 0.000 0.288 147 N C -1.840 173.367 175.510 -0.504 0.000 1.094 147 N CA -0.285 52.564 53.050 -0.336 0.000 0.817 147 N CB 2.372 40.572 38.487 -0.478 0.000 1.604 147 N HN 0.511 nan 8.380 nan 0.000 0.473 148 W N 0.897 121.908 121.300 -0.481 0.000 2.883 148 W HA 0.540 5.200 4.660 -0.000 0.000 0.335 148 W C -0.657 175.641 176.519 -0.370 0.000 1.083 148 W CA -0.548 56.630 57.345 -0.278 0.000 1.233 148 W CB 1.567 30.929 29.460 -0.164 0.000 1.412 148 W HN 0.214 nan 8.180 nan 0.000 0.490 149 W N 2.717 124.133 121.300 0.193 0.000 2.736 149 W HA 0.501 5.161 4.660 -0.000 0.000 0.335 149 W C -0.243 176.328 176.519 0.087 0.000 1.059 149 W CA -1.289 56.126 57.345 0.116 0.000 1.226 149 W CB 2.198 31.669 29.460 0.019 0.000 1.416 149 W HN 0.084 nan 8.180 nan 0.000 0.505 150 R N 4.813 125.477 120.500 0.273 0.000 2.239 150 R HA 0.216 4.556 4.340 -0.000 0.000 0.332 150 R C -1.519 174.823 176.300 0.070 0.000 0.988 150 R CA -1.457 54.723 56.100 0.133 0.000 0.859 150 R CB 1.619 31.973 30.300 0.088 0.000 1.148 150 R HN 0.074 nan 8.270 nan 0.000 0.482 151 P HA -0.051 nan 4.420 nan 0.000 0.222 151 P C -0.613 176.570 177.300 -0.195 0.000 1.153 151 P CA 0.842 63.918 63.100 -0.040 0.000 0.798 151 P CB 0.445 32.154 31.700 0.016 0.000 0.796 152 N N -0.919 117.656 118.700 -0.209 0.000 2.761 152 N HA 0.247 4.987 4.740 -0.000 0.000 0.283 152 N C -0.549 174.706 175.510 -0.425 0.000 1.377 152 N CA -0.674 52.158 53.050 -0.363 0.000 0.791 152 N CB 0.350 38.738 38.487 -0.164 0.000 1.540 152 N HN -0.182 nan 8.380 nan 0.000 0.539 153 F N 1.214 121.091 119.950 -0.123 0.000 2.705 153 F HA 0.273 4.800 4.527 -0.000 0.000 0.355 153 F C 0.543 175.972 175.800 -0.618 0.000 1.172 153 F CA 0.093 58.020 58.000 -0.121 0.000 1.332 153 F CB -0.517 38.466 39.000 -0.028 0.000 1.621 153 F HN 0.082 nan 8.300 nan 0.000 0.605 154 E N -0.446 119.434 120.200 -0.534 0.000 2.449 154 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 154 E C -2.125 174.267 176.600 -0.346 0.000 0.992 154 E CA -2.115 53.834 56.400 -0.752 0.000 0.807 154 E CB 1.416 30.924 29.700 -0.320 0.000 1.350 154 E HN -0.159 nan 8.360 nan 0.000 0.462 155 P HA -0.028 nan 4.420 nan 0.000 0.218 155 P C -2.165 175.123 177.300 -0.020 0.000 1.148 155 P CA 0.947 64.099 63.100 0.086 0.000 0.822 155 P CB -0.923 30.809 31.700 0.052 0.000 0.784 156 P HA 0.114 nan 4.420 nan 0.000 0.271 156 P C -0.469 176.629 177.300 -0.338 0.000 1.220 156 P CA 0.690 63.646 63.100 -0.240 0.000 0.768 156 P CB 0.334 31.941 31.700 -0.155 0.000 0.848 157 Q N 1.811 121.323 119.800 -0.479 0.000 2.394 157 Q HA 0.574 4.914 4.340 -0.000 0.000 0.273 157 Q C -1.170 174.562 176.000 -0.447 0.000 1.089 157 Q CA -0.605 55.023 55.803 -0.291 0.000 0.812 157 Q CB 1.922 30.631 28.738 -0.047 0.000 1.353 157 Q HN 0.389 nan 8.270 nan 0.000 0.438 158 Y N 0.107 120.548 120.300 0.236 0.000 2.536 158 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 158 Y C -1.881 173.826 175.900 -0.323 0.000 1.000 158 Y CA -2.538 55.485 58.100 -0.128 0.000 1.051 158 Y CB 1.334 39.416 38.460 -0.630 0.000 1.259 158 Y HN 0.491 nan 8.280 nan 0.000 0.468 159 P HA 0.019 nan 4.420 nan 0.000 0.256 159 P C -1.334 175.950 177.300 -0.027 0.000 1.335 159 P CA 0.773 63.460 63.100 -0.689 0.000 0.808 159 P CB -0.328 30.852 31.700 -0.866 0.000 1.305 160 Y N -3.022 117.384 120.300 0.177 0.000 2.670 160 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 160 Y C -0.615 175.179 175.900 -0.178 0.000 1.185 160 Y CA -2.030 56.040 58.100 -0.050 0.000 1.053 160 Y CB 0.325 38.715 38.460 -0.117 0.000 1.298 160 Y HN -0.386 nan 8.280 nan 0.000 0.459 161 I N 3.328 123.669 120.570 -0.381 0.000 2.325 161 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 161 I C -2.307 173.763 176.117 -0.078 0.000 1.019 161 I CA -1.887 59.180 61.300 -0.389 0.000 1.302 161 I CB 1.000 38.586 38.000 -0.690 0.000 1.401 161 I HN 0.368 nan 8.210 nan 0.000 0.485 162 P HA -0.027 nan 4.420 nan 0.000 0.265 162 P C 0.546 177.798 177.300 -0.080 0.000 1.187 162 P CA -0.017 63.086 63.100 0.006 0.000 0.766 162 P CB 0.803 32.474 31.700 -0.049 0.000 0.820 163 A N 3.034 125.858 122.820 0.008 0.000 2.076 163 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 163 A C 1.648 179.240 177.584 0.012 0.000 1.160 163 A CA 1.568 53.595 52.037 -0.016 0.000 0.653 163 A CB -1.201 17.793 19.000 -0.011 0.000 0.801 163 A HN 0.787 nan 8.150 nan 0.000 0.455 164 H N -2.023 117.009 119.070 -0.063 0.000 2.563 164 H HA 0.257 4.813 4.556 -0.000 0.000 0.264 164 H C 0.066 175.366 175.328 -0.047 0.000 0.957 164 H CA -0.261 55.757 56.048 -0.050 0.000 1.173 164 H CB -0.322 29.414 29.762 -0.043 0.000 1.420 164 H HN 0.264 nan 8.280 nan 0.000 0.551 165 I N 3.850 124.133 120.570 -0.478 0.000 2.312 165 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 165 I C 1.289 177.283 176.117 -0.206 0.000 1.031 165 I CA 0.143 61.211 61.300 -0.387 0.000 1.293 165 I CB 1.369 39.106 38.000 -0.438 0.000 1.403 165 I HN 0.228 nan 8.210 nan 0.000 0.484 166 T N 2.310 116.791 114.554 -0.121 0.000 3.037 166 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 166 T C 0.796 175.475 174.700 -0.035 0.000 1.079 166 T CA 0.173 62.229 62.100 -0.073 0.000 1.067 166 T CB 0.194 69.042 68.868 -0.032 0.000 0.948 166 T HN 0.439 nan 8.240 nan 0.000 0.496 167 K N 2.684 123.070 120.400 -0.022 0.000 2.753 167 K HA 0.344 4.664 4.320 -0.000 0.000 0.185 167 K C -3.013 173.591 176.600 0.007 0.000 1.071 167 K CA -1.921 54.404 56.287 0.064 0.000 0.999 167 K CB 1.636 34.234 32.500 0.163 0.000 1.244 167 K HN 0.225 nan 8.250 nan 0.000 0.594 168 P HA 0.010 nan 4.420 nan 0.000 0.269 168 P C 0.086 177.396 177.300 0.016 0.000 1.209 168 P CA -0.261 62.846 63.100 0.012 0.000 0.776 168 P CB 0.929 32.729 31.700 0.168 0.000 0.876 169 K N 0.586 120.883 120.400 -0.173 0.000 2.305 169 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 169 K C 0.737 177.388 176.600 0.086 0.000 1.047 169 K CA 0.874 56.995 56.287 -0.276 0.000 0.976 169 K CB 0.369 32.416 32.500 -0.755 0.000 0.765 169 K HN 0.601 nan 8.250 nan 0.000 0.474 170 E N 0.048 120.329 120.200 0.135 0.000 2.321 170 E HA 0.144 4.494 4.350 -0.000 0.000 0.278 170 E C -1.662 175.067 176.600 0.215 0.000 0.902 170 E CA -0.492 56.011 56.400 0.171 0.000 0.758 170 E CB 1.494 31.264 29.700 0.117 0.000 1.213 170 E HN 0.192 nan 8.360 nan 0.000 0.426 171 H N 4.395 123.482 119.070 0.027 0.000 2.646 171 H HA 0.365 4.921 4.556 -0.000 0.000 0.328 171 H C -1.274 173.939 175.328 -0.192 0.000 0.998 171 H CA -0.850 55.080 56.048 -0.196 0.000 1.225 171 H CB 1.302 31.018 29.762 -0.076 0.000 1.457 171 H HN 0.298 nan 8.280 nan 0.000 0.505 172 K N 5.443 125.714 120.400 -0.216 0.000 2.265 172 K HA 0.237 4.557 4.320 -0.000 0.000 0.267 172 K C -1.150 175.268 176.600 -0.303 0.000 0.994 172 K CA -0.799 55.349 56.287 -0.231 0.000 0.860 172 K CB 1.111 33.558 32.500 -0.089 0.000 1.099 172 K HN 0.540 nan 8.250 nan 0.000 0.448 173 K N 5.622 125.820 120.400 -0.337 0.000 2.244 173 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 173 K C -1.127 175.330 176.600 -0.239 0.000 0.951 173 K CA -0.673 55.417 56.287 -0.330 0.000 0.826 173 K CB 0.875 33.145 32.500 -0.383 0.000 1.108 173 K HN 0.526 nan 8.250 nan 0.000 0.433 174 L N 4.508 125.546 121.223 -0.308 0.000 2.325 174 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 174 L C -0.863 175.757 176.870 -0.416 0.000 1.023 174 L CA -0.940 53.787 54.840 -0.188 0.000 0.811 174 L CB 0.960 42.996 42.059 -0.038 0.000 1.249 174 L HN 0.553 nan 8.230 nan 0.000 0.431 175 F N 1.841 121.782 119.950 -0.016 0.000 2.565 175 F HA 0.456 4.983 4.527 -0.000 0.000 0.313 175 F C -0.176 175.606 175.800 -0.029 0.000 1.091 175 F CA -0.622 57.373 58.000 -0.008 0.000 0.915 175 F CB 2.090 41.074 39.000 -0.027 0.000 1.208 175 F HN 0.267 nan 8.300 nan 0.000 0.453 176 L N 3.896 125.209 121.223 0.150 0.000 2.313 176 L HA 0.563 4.903 4.340 -0.000 0.000 0.282 176 L C -1.103 175.801 176.870 0.057 0.000 1.092 176 L CA -0.484 54.365 54.840 0.016 0.000 0.831 176 L CB 0.613 42.558 42.059 -0.189 0.000 1.159 176 L HN 0.404 nan 8.230 nan 0.000 0.442 177 V N 5.578 125.515 119.914 0.038 0.000 2.328 177 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 177 V C -0.068 176.089 176.094 0.105 0.000 1.021 177 V CA -0.577 61.770 62.300 0.078 0.000 0.838 177 V CB 1.319 33.171 31.823 0.048 0.000 0.999 177 V HN 0.761 nan 8.190 nan 0.000 0.447 178 Q N 4.461 124.339 119.800 0.129 0.000 2.286 178 Q HA 0.542 4.882 4.340 -0.000 0.000 0.257 178 Q C -0.745 175.374 176.000 0.199 0.000 0.941 178 Q CA -0.208 55.680 55.803 0.141 0.000 0.912 178 Q CB 1.603 30.418 28.738 0.129 0.000 1.192 178 Q HN 0.603 nan 8.270 nan 0.000 0.410 179 L N 2.210 123.565 121.223 0.219 0.000 2.360 179 L HA 0.253 4.592 4.340 -0.000 0.000 0.271 179 L C 0.516 177.534 176.870 0.246 0.000 1.057 179 L CA -0.959 54.031 54.840 0.249 0.000 0.803 179 L CB 0.978 43.177 42.059 0.234 0.000 1.207 179 L HN 0.493 nan 8.230 nan 0.000 0.445 180 Q N 0.940 120.822 119.800 0.137 0.000 2.396 180 Q HA -0.012 4.328 4.340 -0.000 0.000 0.221 180 Q C 0.792 176.665 176.000 -0.211 0.000 1.025 180 Q CA -0.114 55.678 55.803 -0.018 0.000 0.946 180 Q CB 0.756 29.444 28.738 -0.083 0.000 1.224 180 Q HN 0.632 nan 8.270 nan 0.000 0.539 181 E N 0.699 120.503 120.200 -0.659 0.000 2.114 181 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 181 E C -0.420 175.757 176.600 -0.706 0.000 1.008 181 E CA 1.473 57.136 56.400 -1.229 0.000 0.810 181 E CB 0.371 29.557 29.700 -0.858 0.000 0.739 181 E HN 0.311 nan 8.360 nan 0.000 0.456 182 K N -1.035 119.088 120.400 -0.462 0.000 2.443 182 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 182 K C -1.515 174.917 176.600 -0.280 0.000 0.972 182 K CA -0.533 55.466 56.287 -0.480 0.000 0.833 182 K CB 2.364 34.641 32.500 -0.372 0.000 1.317 182 K HN 0.083 nan 8.250 nan 0.000 0.441 183 A N 1.468 124.121 122.820 -0.277 0.000 2.589 183 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 183 A C -2.171 175.126 177.584 -0.479 0.000 1.062 183 A CA -0.671 51.169 52.037 -0.329 0.000 0.686 183 A CB 1.325 20.133 19.000 -0.321 0.000 1.282 183 A HN 0.521 nan 8.150 nan 0.000 0.404 184 L N 1.938 122.878 121.223 -0.472 0.000 2.313 184 L HA 0.908 5.248 4.340 -0.000 0.000 0.283 184 L C -1.544 175.089 176.870 -0.395 0.000 1.013 184 L CA -0.370 54.260 54.840 -0.351 0.000 0.816 184 L CB 0.558 42.519 42.059 -0.164 0.000 1.236 184 L HN 0.553 nan 8.230 nan 0.000 0.419 185 F N 3.298 123.350 119.950 0.169 0.000 2.509 185 F HA 0.825 5.352 4.527 -0.000 0.000 0.334 185 F C 0.440 176.349 175.800 0.181 0.000 1.060 185 F CA -0.601 57.506 58.000 0.178 0.000 0.997 185 F CB 1.520 40.640 39.000 0.200 0.000 1.271 185 F HN 0.580 nan 8.300 nan 0.000 0.488 186 A N 1.165 124.197 122.820 0.353 0.000 2.311 186 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 186 A C -1.420 176.279 177.584 0.193 0.000 1.189 186 A CA -0.615 51.566 52.037 0.239 0.000 0.791 186 A CB 0.653 19.741 19.000 0.146 0.000 1.172 186 A HN 0.499 nan 8.150 nan 0.000 0.481 187 V N 4.662 124.689 119.914 0.189 0.000 2.435 187 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 187 V C -2.268 173.820 176.094 -0.010 0.000 1.030 187 V CA -1.857 60.479 62.300 0.061 0.000 0.881 187 V CB 1.585 33.396 31.823 -0.020 0.000 0.983 187 V HN 0.759 nan 8.190 nan 0.000 0.445 188 P HA 0.058 nan 4.420 nan 0.000 0.265 188 P C 0.549 177.738 177.300 -0.184 0.000 1.193 188 P CA -0.142 62.788 63.100 -0.283 0.000 0.765 188 P CB 0.383 31.672 31.700 -0.684 0.000 0.823 189 K N 2.879 123.208 120.400 -0.119 0.000 2.362 189 K HA -0.140 4.180 4.320 -0.000 0.000 0.200 189 K C 0.832 177.423 176.600 -0.015 0.000 1.046 189 K CA 1.307 57.578 56.287 -0.026 0.000 0.952 189 K CB -0.500 31.997 32.500 -0.004 0.000 0.753 189 K HN 0.303 nan 8.250 nan 0.000 0.466 190 N N -0.165 118.492 118.700 -0.071 0.000 2.398 190 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 190 N C -0.606 175.039 175.510 0.226 0.000 1.122 190 N CA 0.207 53.268 53.050 0.019 0.000 0.866 190 N CB -0.109 38.338 38.487 -0.067 0.000 0.970 190 N HN 0.122 nan 8.380 nan 0.000 0.462 191 Y N 0.802 121.029 120.300 -0.122 0.000 2.528 191 Y HA 0.537 5.087 4.550 -0.000 0.000 0.335 191 Y C 0.416 176.251 175.900 -0.108 0.000 1.093 191 Y CA -1.736 56.289 58.100 -0.125 0.000 1.134 191 Y CB 1.273 39.652 38.460 -0.135 0.000 1.253 191 Y HN -0.214 nan 8.280 nan 0.000 0.478 192 K N 1.475 121.885 120.400 0.017 0.000 2.259 192 K HA 0.567 4.886 4.320 -0.000 0.000 0.249 192 K C -1.636 174.889 176.600 -0.125 0.000 0.942 192 K CA -1.102 55.148 56.287 -0.061 0.000 0.816 192 K CB 2.497 34.986 32.500 -0.018 0.000 1.155 192 K HN 0.365 nan 8.250 nan 0.000 0.428 193 L N 3.436 124.480 121.223 -0.298 0.000 2.287 193 L HA 0.472 4.812 4.340 -0.000 0.000 0.287 193 L C -0.953 175.822 176.870 -0.159 0.000 1.022 193 L CA -0.476 54.204 54.840 -0.267 0.000 0.814 193 L CB 1.454 43.252 42.059 -0.434 0.000 1.217 193 L HN 0.486 nan 8.230 nan 0.000 0.420 194 V N 2.031 121.920 119.914 -0.042 0.000 3.102 194 V HA 1.005 5.125 4.120 -0.000 0.000 0.312 194 V C -0.453 175.649 176.094 0.013 0.000 1.135 194 V CA -0.534 61.783 62.300 0.028 0.000 1.022 194 V CB 1.501 33.387 31.823 0.105 0.000 1.056 194 V HN 1.013 nan 8.190 nan 0.000 0.436 195 A N 1.820 124.663 122.820 0.039 0.000 2.267 195 A HA 0.920 5.240 4.320 -0.000 0.000 0.315 195 A C 0.138 177.756 177.584 0.057 0.000 1.297 195 A CA -0.091 51.976 52.037 0.049 0.000 0.865 195 A CB 0.592 19.632 19.000 0.067 0.000 1.165 195 A HN 2.152 nan 8.150 nan 0.000 0.513 196 A N 5.183 127.949 122.820 -0.090 0.000 2.260 196 A HA 0.725 5.045 4.320 -0.000 0.000 0.312 196 A C -2.637 174.660 177.584 -0.479 0.000 1.321 196 A CA -1.715 50.152 52.037 -0.283 0.000 0.928 196 A CB -0.071 18.672 19.000 -0.428 0.000 1.158 196 A HN 0.546 nan 8.150 nan 0.000 0.542 197 P HA 0.029 nan 4.420 nan 0.000 0.267 197 P C 1.026 177.798 177.300 -0.880 0.000 1.200 197 P CA -0.102 62.219 63.100 -1.297 0.000 0.772 197 P CB 0.529 31.183 31.700 -1.744 0.000 0.855 198 L N 1.725 122.587 121.223 -0.602 0.000 2.079 198 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 198 L C 2.277 179.012 176.870 -0.225 0.000 1.081 198 L CA 1.739 56.391 54.840 -0.313 0.000 0.752 198 L CB -0.963 41.019 42.059 -0.129 0.000 0.896 198 L HN 0.409 nan 8.230 nan 0.000 0.433 199 F N 0.254 120.147 119.950 -0.096 0.000 2.365 199 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 199 F C 2.313 178.105 175.800 -0.013 0.000 1.090 199 F CA 1.088 59.075 58.000 -0.022 0.000 1.408 199 F CB -0.846 38.139 39.000 -0.024 0.000 1.060 199 F HN -0.003 nan 8.300 nan 0.000 0.534 200 E N 1.475 121.512 120.200 -0.272 0.000 2.150 200 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 200 E C 1.829 178.304 176.600 -0.208 0.000 0.985 200 E CA 1.458 57.769 56.400 -0.149 0.000 0.814 200 E CB -0.464 29.041 29.700 -0.325 0.000 0.752 200 E HN 0.593 nan 8.360 nan 0.000 0.466 201 L N -0.569 120.453 121.223 -0.336 0.000 2.209 201 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 201 L C 0.805 177.634 176.870 -0.069 0.000 1.094 201 L CA -0.021 54.602 54.840 -0.362 0.000 0.790 201 L CB -0.456 41.364 42.059 -0.398 0.000 0.932 201 L HN 0.142 nan 8.230 nan 0.000 0.447 202 Y N 2.495 122.749 120.300 -0.077 0.000 2.620 202 Y HA -0.093 4.457 4.550 -0.000 0.000 0.330 202 Y C 0.810 176.728 175.900 0.031 0.000 1.186 202 Y CA -0.060 58.038 58.100 -0.003 0.000 1.467 202 Y CB -0.061 38.417 38.460 0.031 0.000 1.262 202 Y HN 0.169 nan 8.280 nan 0.000 0.550 203 D N 3.383 123.368 120.400 -0.692 0.000 2.811 203 D HA -0.281 4.359 4.640 -0.000 0.000 0.231 203 D C -0.758 175.441 176.300 -0.168 0.000 1.157 203 D CA 1.250 54.958 54.000 -0.488 0.000 0.716 203 D CB -1.295 39.143 40.800 -0.603 0.000 1.077 203 D HN 0.619 nan 8.370 nan 0.000 0.428 204 N N -1.036 117.624 118.700 -0.066 0.000 2.598 204 N HA 0.462 5.202 4.740 -0.000 0.000 0.309 204 N C 1.111 176.661 175.510 0.068 0.000 1.645 204 N CA 0.452 53.529 53.050 0.044 0.000 0.936 204 N CB 0.044 38.627 38.487 0.161 0.000 1.323 204 N HN 0.201 nan 8.380 nan 0.000 0.497 205 A N 0.678 123.499 122.820 0.002 0.000 1.940 205 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 205 A C -0.475 177.093 177.584 -0.028 0.000 1.176 205 A CA 1.276 53.307 52.037 -0.010 0.000 0.631 205 A CB -0.958 18.031 19.000 -0.019 0.000 0.814 205 A HN 0.322 nan 8.150 nan 0.000 0.446 206 P HA -0.056 nan 4.420 nan 0.000 0.217 206 P C 1.656 178.902 177.300 -0.091 0.000 1.150 206 P CA 1.683 64.753 63.100 -0.049 0.000 0.832 206 P CB -0.282 31.399 31.700 -0.033 0.000 0.787 207 G N -2.289 106.441 108.800 -0.117 0.000 2.426 207 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 207 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 207 G C 0.743 175.324 174.900 -0.532 0.000 1.156 207 G CA 0.522 45.428 45.100 -0.324 0.000 0.802 207 G HN 0.254 nan 8.290 nan 0.000 0.534 208 Y N -0.037 120.201 120.300 -0.102 0.000 2.471 208 Y HA 0.425 4.975 4.550 -0.000 0.000 0.249 208 Y C 1.449 177.250 175.900 -0.165 0.000 1.116 208 Y CA -0.273 57.742 58.100 -0.141 0.000 1.240 208 Y CB 0.841 39.171 38.460 -0.217 0.000 1.251 208 Y HN 0.408 nan 8.280 nan 0.000 0.527 209 G N 1.507 110.271 108.800 -0.061 0.000 2.781 209 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.683 209 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.683 209 G C -1.975 172.842 174.900 -0.140 0.000 1.390 209 G CA -0.448 44.574 45.100 -0.130 0.000 0.850 209 G HN 0.031 nan 8.290 nan 0.000 0.557 210 P HA 0.013 nan 4.420 nan 0.000 0.223 210 P C 1.944 179.028 177.300 -0.360 0.000 1.151 210 P CA 1.323 64.304 63.100 -0.199 0.000 0.787 210 P CB 0.174 31.757 31.700 -0.195 0.000 0.788 211 I N -0.674 119.525 120.570 -0.617 0.000 2.270 211 I HA -0.115 4.055 4.170 -0.000 0.000 0.239 211 I C 2.603 178.566 176.117 -0.257 0.000 1.080 211 I CA 0.936 61.802 61.300 -0.723 0.000 1.383 211 I CB -0.501 36.929 38.000 -0.949 0.000 1.097 211 I HN -0.238 nan 8.210 nan 0.000 0.420 212 I N 0.809 121.252 120.570 -0.211 0.000 2.286 212 I HA -0.264 3.905 4.170 -0.000 0.000 0.248 212 I C 2.631 178.684 176.117 -0.107 0.000 1.115 212 I CA 1.640 62.858 61.300 -0.136 0.000 1.392 212 I CB -0.329 37.606 38.000 -0.109 0.000 1.065 212 I HN 0.303 nan 8.210 nan 0.000 0.418 213 S N -0.195 115.465 115.700 -0.066 0.000 2.481 213 S HA -0.083 4.386 4.470 -0.000 0.000 0.231 213 S C 1.794 176.411 174.600 0.028 0.000 0.996 213 S CA 0.831 59.009 58.200 -0.037 0.000 0.942 213 S CB -0.461 62.734 63.200 -0.009 0.000 0.768 213 S HN 0.505 nan 8.310 nan 0.000 0.520 214 S N 0.735 116.482 115.700 0.079 0.000 2.577 214 S HA 0.347 4.817 4.470 -0.000 0.000 0.219 214 S C 1.415 176.111 174.600 0.160 0.000 0.962 214 S CA -0.383 57.918 58.200 0.168 0.000 0.921 214 S CB -0.611 62.757 63.200 0.280 0.000 0.789 214 S HN 0.477 nan 8.310 nan 0.000 0.497 215 L N 0.965 122.243 121.223 0.092 0.000 2.083 215 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 215 L C -0.746 176.188 176.870 0.106 0.000 1.083 215 L CA 1.020 55.910 54.840 0.083 0.000 0.752 215 L CB -1.736 40.326 42.059 0.005 0.000 0.899 215 L HN 0.259 nan 8.230 nan 0.000 0.433 216 P HA -0.200 nan 4.420 nan 0.000 0.215 216 P C 1.424 178.806 177.300 0.137 0.000 1.157 216 P CA 1.305 64.472 63.100 0.113 0.000 0.874 216 P CB 0.078 31.854 31.700 0.126 0.000 0.790 217 Q N -0.794 119.103 119.800 0.163 0.000 2.050 217 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 217 Q C 2.208 178.286 176.000 0.131 0.000 0.980 217 Q CA 1.251 57.139 55.803 0.142 0.000 0.840 217 Q CB -1.050 27.788 28.738 0.166 0.000 0.898 217 Q HN 0.221 nan 8.270 nan 0.000 0.424 218 L N -0.186 121.130 121.223 0.155 0.000 2.191 218 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 218 L C 1.738 178.759 176.870 0.251 0.000 1.103 218 L CA 0.822 55.763 54.840 0.168 0.000 0.769 218 L CB -0.262 41.904 42.059 0.179 0.000 0.908 218 L HN 0.278 nan 8.230 nan 0.000 0.438 219 L N -0.970 120.427 121.223 0.291 0.000 2.567 219 L HA -0.007 4.333 4.340 -0.000 0.000 0.225 219 L C 2.609 179.721 176.870 0.404 0.000 1.119 219 L CA 0.409 55.538 54.840 0.483 0.000 0.871 219 L CB -0.231 42.092 42.059 0.440 0.000 1.036 219 L HN 0.262 nan 8.230 nan 0.000 0.459 220 S N 0.893 116.715 115.700 0.203 0.000 2.419 220 S HA -0.219 4.250 4.470 -0.000 0.000 0.233 220 S C 2.042 176.631 174.600 -0.018 0.000 1.016 220 S CA 0.889 59.155 58.200 0.109 0.000 0.974 220 S CB -0.395 62.842 63.200 0.062 0.000 0.786 220 S HN 0.594 nan 8.310 nan 0.000 0.492 221 R N -0.021 120.397 120.500 -0.138 0.000 2.235 221 R HA 0.118 4.458 4.340 -0.000 0.000 0.213 221 R C -0.324 175.691 176.300 -0.474 0.000 1.059 221 R CA 0.281 56.186 56.100 -0.324 0.000 0.997 221 R CB -0.651 29.386 30.300 -0.439 0.000 0.884 221 R HN 0.409 nan 8.270 nan 0.000 0.462 222 F N 2.193 121.953 119.950 -0.316 0.000 2.412 222 F HA 0.135 4.662 4.527 -0.000 0.000 0.348 222 F C 0.632 176.012 175.800 -0.700 0.000 1.102 222 F CA -1.049 56.599 58.000 -0.586 0.000 1.196 222 F CB 0.562 39.004 39.000 -0.930 0.000 1.144 222 F HN -0.035 nan 8.300 nan 0.000 0.541 223 N N 3.530 122.034 118.700 -0.327 0.000 2.555 223 N HA 0.146 4.886 4.740 -0.000 0.000 0.244 223 N C -1.268 174.078 175.510 -0.274 0.000 1.114 223 N CA -0.186 52.720 53.050 -0.241 0.000 0.963 223 N CB -0.323 38.093 38.487 -0.119 0.000 1.276 223 N HN 0.213 nan 8.380 nan 0.000 0.510 224 F N 3.339 123.227 119.950 -0.103 0.000 2.427 224 F HA 0.326 4.852 4.527 -0.000 0.000 0.352 224 F C 0.620 176.109 175.800 -0.518 0.000 1.100 224 F CA -0.685 57.116 58.000 -0.332 0.000 1.191 224 F CB 0.570 39.279 39.000 -0.484 0.000 1.128 224 F HN 0.222 nan 8.300 nan 0.000 0.533 225 I N 4.599 125.011 120.570 -0.264 0.000 2.321 225 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 225 I C -0.714 175.125 176.117 -0.464 0.000 0.998 225 I CA -1.206 59.916 61.300 -0.297 0.000 1.227 225 I CB 0.519 38.430 38.000 -0.147 0.000 1.368 225 I HN 0.432 nan 8.210 nan 0.000 0.466 226 Y N 5.314 125.498 120.300 -0.194 0.000 2.751 226 Y HA 0.283 4.833 4.550 -0.000 0.000 0.333 226 Y C 1.059 176.794 175.900 -0.275 0.000 1.122 226 Y CA -0.415 57.399 58.100 -0.476 0.000 1.367 226 Y CB -0.179 37.907 38.460 -0.625 0.000 1.242 226 Y HN 0.481 nan 8.280 nan 0.000 0.505 227 N N 0.000 118.651 118.700 -0.082 0.000 1.763 227 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 227 N CA 0.000 53.078 53.050 0.047 0.000 0.885 227 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667