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 1q23_1_C DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QGG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.864 174.700 0.274 0.000 1.109 6 T CA 0.000 62.154 62.100 0.090 0.000 1.349 6 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 7 G N 1.706 110.641 108.800 0.226 0.000 2.537 7 G HA2 0.735 4.696 3.960 0.002 0.000 0.273 7 G HA3 0.735 4.696 3.960 0.002 0.000 0.273 7 G C -0.888 174.233 174.900 0.368 0.000 1.189 7 G CA -0.651 44.567 45.100 0.197 0.000 0.881 7 G HN 0.895 nan 8.290 nan 0.000 0.535 8 Y N -2.424 117.953 120.300 0.129 0.000 2.677 8 Y HA 0.678 5.231 4.550 0.004 0.000 0.334 8 Y C -0.433 175.450 175.900 -0.029 0.000 1.196 8 Y CA -1.263 56.878 58.100 0.069 0.000 1.059 8 Y CB 1.329 39.786 38.460 -0.006 0.000 1.315 8 Y HN 0.678 nan 8.280 nan 0.000 0.455 9 T N 0.793 115.376 114.554 0.048 0.000 2.779 9 T HA 0.475 4.826 4.350 0.002 0.000 0.280 9 T C -0.701 173.992 174.700 -0.013 0.000 0.987 9 T CA -0.332 61.745 62.100 -0.038 0.000 0.966 9 T CB 0.807 69.623 68.868 -0.086 0.000 0.933 9 T HN 0.803 nan 8.240 nan 0.000 0.442 10 T N 4.763 119.322 114.554 0.009 0.000 2.794 10 T HA 0.343 4.694 4.350 0.002 0.000 0.296 10 T C 0.287 174.896 174.700 -0.152 0.000 0.949 10 T CA -0.364 61.718 62.100 -0.029 0.000 1.101 10 T CB 0.562 69.444 68.868 0.023 0.000 0.905 10 T HN 0.608 nan 8.240 nan 0.000 0.516 11 V N 4.089 123.852 119.914 -0.252 0.000 2.637 11 V HA 0.070 4.192 4.120 0.002 0.000 0.296 11 V C 0.771 176.713 176.094 -0.253 0.000 1.046 11 V CA -0.454 61.629 62.300 -0.361 0.000 1.066 11 V CB 0.970 32.402 31.823 -0.651 0.000 0.968 11 V HN 0.788 nan 8.190 nan 0.000 0.483 12 D N 4.505 124.771 120.400 -0.222 0.000 2.402 12 D HA 0.149 4.791 4.640 0.002 0.000 0.235 12 D C 1.020 177.268 176.300 -0.088 0.000 1.226 12 D CA -0.264 53.661 54.000 -0.126 0.000 0.918 12 D CB 0.561 41.304 40.800 -0.095 0.000 1.043 12 D HN 0.290 nan 8.370 nan 0.000 0.506 13 I N 2.298 122.842 120.570 -0.043 0.000 2.142 13 I HA -0.260 3.911 4.170 0.002 0.000 0.240 13 I C 2.404 178.597 176.117 0.127 0.000 1.078 13 I CA 0.980 62.331 61.300 0.084 0.000 1.343 13 I CB -1.463 36.593 38.000 0.095 0.000 1.046 13 I HN 0.439 nan 8.210 nan 0.000 0.405 14 S N 0.783 116.520 115.700 0.061 0.000 2.441 14 S HA -0.222 4.249 4.470 0.002 0.000 0.242 14 S C 1.550 176.171 174.600 0.034 0.000 1.018 14 S CA 1.122 59.350 58.200 0.046 0.000 0.988 14 S CB -0.326 62.888 63.200 0.023 0.000 0.778 14 S HN 0.518 nan 8.310 nan 0.000 0.498 15 Q N -1.239 118.579 119.800 0.029 0.000 2.247 15 Q HA 0.245 4.586 4.340 0.002 0.000 0.211 15 Q C -0.351 175.639 176.000 -0.017 0.000 0.861 15 Q CA -0.190 55.600 55.803 -0.021 0.000 0.949 15 Q CB 0.023 28.734 28.738 -0.046 0.000 1.115 15 Q HN 0.737 nan 8.270 nan 0.000 0.507 16 W N 2.512 123.720 121.300 -0.154 0.000 2.311 16 W HA 0.141 4.801 4.660 -0.001 0.000 0.310 16 W C 0.926 177.383 176.519 -0.103 0.000 1.274 16 W CA -0.570 56.690 57.345 -0.142 0.000 1.215 16 W CB 0.439 29.838 29.460 -0.102 0.000 1.227 16 W HN 0.179 nan 8.180 nan 0.000 0.523 17 H N 4.239 123.420 119.070 0.184 0.000 2.518 17 H HA -0.035 4.522 4.556 0.001 0.000 0.289 17 H C 1.329 176.522 175.328 -0.225 0.000 1.051 17 H CA 1.385 57.424 56.048 -0.014 0.000 1.280 17 H CB 0.282 30.057 29.762 0.021 0.000 1.380 17 H HN 0.359 nan 8.280 nan 0.000 0.566 18 R N 0.774 120.873 120.500 -0.668 0.000 2.427 18 R HA 0.043 4.385 4.340 0.002 0.000 0.262 18 R C 1.886 177.781 176.300 -0.675 0.000 0.943 18 R CA -0.195 55.426 56.100 -0.799 0.000 1.081 18 R CB 0.491 30.010 30.300 -1.301 0.000 1.166 18 R HN 0.202 nan 8.270 nan 0.000 0.534 19 K N 2.258 122.423 120.400 -0.391 0.000 2.001 19 K HA -0.273 4.048 4.320 0.002 0.000 0.223 19 K C 1.250 177.831 176.600 -0.032 0.000 1.055 19 K CA 2.267 58.514 56.287 -0.066 0.000 0.965 19 K CB 0.082 32.606 32.500 0.041 0.000 0.730 19 K HN 0.242 nan 8.250 nan 0.000 0.449 20 E N -0.748 119.391 120.200 -0.102 0.000 2.085 20 E HA -0.236 4.115 4.350 0.002 0.000 0.194 20 E C 2.033 178.410 176.600 -0.372 0.000 0.994 20 E CA 1.786 58.043 56.400 -0.239 0.000 0.801 20 E CB -0.454 29.040 29.700 -0.343 0.000 0.743 20 E HN 0.552 nan 8.360 nan 0.000 0.453 21 H N 0.485 119.397 119.070 -0.263 0.000 2.265 21 H HA -0.170 4.386 4.556 -0.000 0.000 0.295 21 H C 1.872 177.037 175.328 -0.271 0.000 1.084 21 H CA 1.805 57.640 56.048 -0.354 0.000 1.261 21 H CB -0.716 28.971 29.762 -0.125 0.000 1.360 21 H HN 0.190 nan 8.280 nan 0.000 0.487 22 F N 1.574 121.465 119.950 -0.099 0.000 2.087 22 F HA -0.284 4.247 4.527 0.007 0.000 0.299 22 F C 2.254 178.075 175.800 0.035 0.000 1.100 22 F CA 1.828 59.833 58.000 0.008 0.000 1.226 22 F CB -0.041 38.957 39.000 -0.004 0.000 0.983 22 F HN 0.160 nan 8.300 nan 0.000 0.479 23 E N 0.012 120.206 120.200 -0.010 0.000 2.072 23 E HA -0.171 4.180 4.350 0.002 0.000 0.191 23 E C 2.311 178.796 176.600 -0.192 0.000 0.985 23 E CA 0.948 57.290 56.400 -0.097 0.000 0.801 23 E CB -0.360 29.334 29.700 -0.009 0.000 0.750 23 E HN 0.527 nan 8.360 nan 0.000 0.452 24 A N 0.447 123.084 122.820 -0.305 0.000 1.902 24 A HA -0.137 4.184 4.320 0.002 0.000 0.217 24 A C 1.830 179.245 177.584 -0.280 0.000 1.181 24 A CA 1.053 52.863 52.037 -0.379 0.000 0.623 24 A CB -0.759 17.851 19.000 -0.651 0.000 0.818 24 A HN 0.257 nan 8.150 nan 0.000 0.443 25 F N -0.665 119.236 119.950 -0.081 0.000 2.661 25 F HA -0.055 4.476 4.527 0.006 0.000 0.298 25 F C 2.369 178.190 175.800 0.035 0.000 1.137 25 F CA 0.360 58.356 58.000 -0.007 0.000 1.454 25 F CB 0.216 39.257 39.000 0.068 0.000 1.103 25 F HN 0.197 nan 8.300 nan 0.000 0.577 26 Q N -0.169 119.629 119.800 -0.004 0.000 2.392 26 Q HA 0.043 4.385 4.340 0.002 0.000 0.203 26 Q C 1.376 177.379 176.000 0.004 0.000 0.917 26 Q CA 0.794 56.567 55.803 -0.051 0.000 0.939 26 Q CB 0.459 28.996 28.738 -0.335 0.000 1.063 26 Q HN 0.487 nan 8.270 nan 0.000 0.516 27 S N -2.213 113.487 115.700 0.001 0.000 3.830 27 S HA 0.114 4.585 4.470 0.002 0.000 0.172 27 S C 1.468 176.078 174.600 0.016 0.000 0.966 27 S CA 0.096 58.299 58.200 0.003 0.000 1.124 27 S CB -0.326 62.858 63.200 -0.025 0.000 1.697 27 S HN -0.056 nan 8.310 nan 0.000 0.872 28 V N 2.127 122.033 119.914 -0.014 0.000 2.453 28 V HA 0.258 4.380 4.120 0.002 0.000 0.247 28 V C 2.238 178.341 176.094 0.015 0.000 1.048 28 V CA 1.876 64.170 62.300 -0.009 0.000 1.049 28 V CB -0.337 31.462 31.823 -0.039 0.000 0.672 28 V HN 0.785 nan 8.190 nan 0.000 0.457 29 A N -0.875 121.958 122.820 0.022 0.000 2.460 29 A HA 0.217 4.538 4.320 0.002 0.000 0.258 29 A C 0.962 178.696 177.584 0.249 0.000 1.300 29 A CA -0.190 51.912 52.037 0.108 0.000 0.913 29 A CB -0.328 18.698 19.000 0.042 0.000 1.031 29 A HN 0.578 nan 8.150 nan 0.000 0.512 30 Q N 0.590 120.498 119.800 0.180 0.000 2.330 30 Q HA 0.326 4.667 4.340 0.002 0.000 0.279 30 Q C -0.359 175.696 176.000 0.092 0.000 1.024 30 Q CA 0.654 56.573 55.803 0.193 0.000 0.900 30 Q CB 0.271 29.105 28.738 0.161 0.000 1.221 30 Q HN 0.841 nan 8.270 nan 0.000 0.396 31 C N 0.129 119.409 119.300 -0.034 0.000 3.275 31 C HA 0.686 5.148 4.460 0.002 0.000 0.345 31 C C -0.546 174.318 174.990 -0.210 0.000 1.257 31 C CA -0.971 58.007 59.018 -0.068 0.000 1.203 31 C CB 1.410 29.180 27.740 0.050 0.000 1.492 31 C HN 0.788 nan 8.230 nan 0.000 0.484 32 T N 0.919 115.415 114.554 -0.097 0.000 2.942 32 T HA 0.922 5.274 4.350 0.002 0.000 0.289 32 T C -1.498 173.222 174.700 0.034 0.000 1.044 32 T CA -0.230 61.805 62.100 -0.108 0.000 1.023 32 T CB 1.405 70.255 68.868 -0.030 0.000 1.123 32 T HN 1.447 nan 8.240 nan 0.000 0.512 33 Y N -0.074 120.192 120.300 -0.058 0.000 2.519 33 Y HA 0.707 5.252 4.550 -0.009 0.000 0.336 33 Y C -1.190 174.695 175.900 -0.025 0.000 1.089 33 Y CA -1.199 56.871 58.100 -0.050 0.000 1.025 33 Y CB 0.750 39.159 38.460 -0.085 0.000 1.318 33 Y HN 0.545 nan 8.280 nan 0.000 0.452 34 N N 2.066 120.850 118.700 0.140 0.000 2.272 34 N HA 0.576 5.317 4.740 0.002 0.000 0.305 34 N C -1.697 173.902 175.510 0.147 0.000 1.103 34 N CA -0.956 52.150 53.050 0.092 0.000 0.791 34 N CB 2.222 40.757 38.487 0.080 0.000 1.356 34 N HN 0.676 nan 8.380 nan 0.000 0.486 35 Q N 0.428 120.310 119.800 0.137 0.000 2.345 35 Q HA 0.488 4.829 4.340 0.002 0.000 0.275 35 Q C -1.569 174.534 176.000 0.171 0.000 1.063 35 Q CA -0.679 55.212 55.803 0.146 0.000 0.819 35 Q CB 2.419 31.244 28.738 0.144 0.000 1.356 35 Q HN 0.492 nan 8.270 nan 0.000 0.418 36 T N 1.083 115.750 114.554 0.188 0.000 2.863 36 T HA 0.610 4.961 4.350 0.002 0.000 0.285 36 T C -1.335 173.483 174.700 0.197 0.000 1.009 36 T CA -0.486 61.764 62.100 0.250 0.000 0.989 36 T CB 1.716 70.777 68.868 0.322 0.000 1.004 36 T HN 0.316 nan 8.240 nan 0.000 0.455 37 V N 2.380 122.410 119.914 0.194 0.000 3.001 37 V HA 0.438 4.559 4.120 0.002 0.000 0.314 37 V C -1.131 175.041 176.094 0.131 0.000 1.099 37 V CA -0.860 61.525 62.300 0.141 0.000 0.989 37 V CB 2.326 34.219 31.823 0.117 0.000 1.040 37 V HN 0.759 nan 8.190 nan 0.000 0.434 38 Q N 4.443 124.308 119.800 0.108 0.000 2.681 38 Q HA 0.340 4.682 4.340 0.002 0.000 0.222 38 Q C -0.240 175.788 176.000 0.048 0.000 1.258 38 Q CA -0.040 55.819 55.803 0.094 0.000 1.014 38 Q CB 0.591 29.407 28.738 0.129 0.000 1.384 38 Q HN 0.587 nan 8.270 nan 0.000 0.570 39 L N 1.783 123.035 121.223 0.049 0.000 2.514 39 L HA -0.025 4.316 4.340 0.002 0.000 0.280 39 L C 0.605 177.473 176.870 -0.003 0.000 1.223 39 L CA 0.509 55.371 54.840 0.037 0.000 0.864 39 L CB 0.545 42.641 42.059 0.063 0.000 1.118 39 L HN 0.422 nan 8.230 nan 0.000 0.494 40 D N 4.905 125.306 120.400 0.002 0.000 2.380 40 D HA 0.160 4.802 4.640 0.002 0.000 0.230 40 D C 0.614 176.929 176.300 0.024 0.000 1.154 40 D CA -0.318 53.673 54.000 -0.015 0.000 0.859 40 D CB 0.806 41.603 40.800 -0.004 0.000 1.045 40 D HN 0.473 nan 8.370 nan 0.000 0.495 41 I N 0.615 121.197 120.570 0.019 0.000 3.976 41 I HA 0.103 4.275 4.170 0.002 0.000 0.337 41 I C 1.521 177.710 176.117 0.120 0.000 1.359 41 I CA -0.479 60.909 61.300 0.146 0.000 1.098 41 I CB 0.177 38.312 38.000 0.226 0.000 1.027 41 I HN 0.023 nan 8.210 nan 0.000 0.394 42 T N 2.169 116.731 114.554 0.014 0.000 2.527 42 T HA -0.369 3.982 4.350 0.002 0.000 0.258 42 T C 2.059 176.779 174.700 0.034 0.000 1.175 42 T CA 2.805 64.898 62.100 -0.012 0.000 1.168 42 T CB -0.485 68.370 68.868 -0.021 0.000 0.860 42 T HN 0.650 nan 8.240 nan 0.000 0.429 43 A N 0.305 123.172 122.820 0.079 0.000 1.929 43 A HA 0.097 4.418 4.320 0.002 0.000 0.216 43 A C 2.053 179.721 177.584 0.140 0.000 1.176 43 A CA 1.354 53.444 52.037 0.087 0.000 0.628 43 A CB -0.871 18.183 19.000 0.091 0.000 0.816 43 A HN 0.494 nan 8.150 nan 0.000 0.444 44 F N 0.365 120.365 119.950 0.082 0.000 2.102 44 F HA -0.130 4.399 4.527 0.004 0.000 0.298 44 F C 1.873 177.772 175.800 0.165 0.000 1.105 44 F CA 1.729 59.817 58.000 0.146 0.000 1.239 44 F CB -0.251 38.840 39.000 0.153 0.000 0.991 44 F HN 0.173 nan 8.300 nan 0.000 0.474 45 L N 0.135 121.395 121.223 0.061 0.000 2.131 45 L HA -0.226 4.116 4.340 0.002 0.000 0.210 45 L C 2.279 179.109 176.870 -0.068 0.000 1.092 45 L CA 1.591 56.424 54.840 -0.011 0.000 0.759 45 L CB -0.423 41.609 42.059 -0.046 0.000 0.903 45 L HN 0.208 nan 8.230 nan 0.000 0.435 46 K N -1.252 119.116 120.400 -0.054 0.000 2.116 46 K HA -0.083 4.239 4.320 0.002 0.000 0.203 46 K C 1.889 178.444 176.600 -0.075 0.000 1.052 46 K CA 1.571 57.827 56.287 -0.051 0.000 0.952 46 K CB -0.026 32.452 32.500 -0.035 0.000 0.729 46 K HN 0.269 nan 8.250 nan 0.000 0.446 47 T N 0.993 115.486 114.554 -0.103 0.000 2.788 47 T HA -0.119 4.233 4.350 0.002 0.000 0.268 47 T C 1.931 176.541 174.700 -0.150 0.000 1.044 47 T CA 1.045 63.050 62.100 -0.158 0.000 1.139 47 T CB -0.130 68.626 68.868 -0.186 0.000 0.867 47 T HN -0.055 nan 8.240 nan 0.000 0.454 48 V N 1.087 120.910 119.914 -0.152 0.000 2.323 48 V HA -0.132 3.989 4.120 0.002 0.000 0.244 48 V C 2.431 178.544 176.094 0.033 0.000 1.041 48 V CA 1.611 63.903 62.300 -0.013 0.000 1.025 48 V CB -0.345 31.417 31.823 -0.102 0.000 0.656 48 V HN 0.442 nan 8.190 nan 0.000 0.451 49 K N 0.422 120.823 120.400 0.003 0.000 2.057 49 K HA -0.237 4.084 4.320 0.002 0.000 0.207 49 K C 2.129 178.707 176.600 -0.038 0.000 1.049 49 K CA 1.892 58.180 56.287 0.001 0.000 0.931 49 K CB -0.249 32.252 32.500 0.002 0.000 0.714 49 K HN 0.492 nan 8.250 nan 0.000 0.440 50 K N 0.994 121.358 120.400 -0.060 0.000 2.211 50 K HA -0.093 4.228 4.320 0.002 0.000 0.203 50 K C 0.828 177.363 176.600 -0.107 0.000 1.050 50 K CA 1.763 58.006 56.287 -0.074 0.000 0.945 50 K CB 0.022 32.477 32.500 -0.074 0.000 0.732 50 K HN 0.097 nan 8.250 nan 0.000 0.451 51 N N 0.386 118.997 118.700 -0.149 0.000 2.230 51 N HA 0.118 4.859 4.740 0.002 0.000 0.202 51 N C -0.980 174.268 175.510 -0.437 0.000 1.119 51 N CA -0.194 52.688 53.050 -0.281 0.000 0.851 51 N CB 0.423 38.724 38.487 -0.310 0.000 0.990 51 N HN 0.096 nan 8.380 nan 0.000 0.497 52 K N 1.267 121.535 120.400 -0.221 0.000 3.278 52 K HA -0.208 4.113 4.320 0.002 0.000 0.270 52 K C -0.953 175.566 176.600 -0.135 0.000 0.955 52 K CA 0.541 56.751 56.287 -0.128 0.000 0.723 52 K CB -1.412 31.034 32.500 -0.090 0.000 1.382 52 K HN 0.445 nan 8.250 nan 0.000 0.461 53 H N 0.743 119.889 119.070 0.128 0.000 2.495 53 H HA 0.282 4.840 4.556 0.002 0.000 0.350 53 H C 0.534 175.989 175.328 0.211 0.000 1.202 53 H CA -0.419 55.756 56.048 0.211 0.000 1.322 53 H CB 0.923 30.861 29.762 0.294 0.000 1.544 53 H HN 0.043 nan 8.280 nan 0.000 0.565 54 K N 1.203 121.848 120.400 0.408 0.000 2.249 54 K HA 0.025 4.346 4.320 0.002 0.000 0.280 54 K C 0.819 177.640 176.600 0.369 0.000 1.033 54 K CA -0.265 56.227 56.287 0.341 0.000 0.946 54 K CB 0.966 33.650 32.500 0.306 0.000 1.005 54 K HN 0.407 nan 8.250 nan 0.000 0.469 55 F N 2.849 122.947 119.950 0.245 0.000 2.134 55 F HA -0.262 4.265 4.527 0.000 0.000 0.299 55 F C 1.854 177.868 175.800 0.357 0.000 1.097 55 F CA 1.482 59.650 58.000 0.281 0.000 1.264 55 F CB -0.040 39.119 39.000 0.264 0.000 1.001 55 F HN 0.660 nan 8.300 nan 0.000 0.479 56 Y N 2.278 122.760 120.300 0.303 0.000 2.109 56 Y HA -0.029 4.521 4.550 0.000 0.000 0.285 56 Y C -0.686 175.184 175.900 -0.051 0.000 1.131 56 Y CA 1.126 59.333 58.100 0.178 0.000 1.121 56 Y CB -2.009 36.576 38.460 0.208 0.000 0.987 56 Y HN 0.013 nan 8.280 nan 0.000 0.495 57 P HA -0.152 nan 4.420 nan 0.000 0.218 57 P C 1.298 178.565 177.300 -0.055 0.000 1.149 57 P CA 2.203 64.955 63.100 -0.580 0.000 0.817 57 P CB -0.233 30.849 31.700 -1.029 0.000 0.785 58 A N -0.318 122.504 122.820 0.003 0.000 1.883 58 A HA -0.199 4.122 4.320 0.002 0.000 0.217 58 A C 2.168 179.606 177.584 -0.243 0.000 1.186 58 A CA 1.430 53.334 52.037 -0.222 0.000 0.624 58 A CB -1.851 17.036 19.000 -0.188 0.000 0.822 58 A HN 0.102 nan 8.150 nan 0.000 0.444 59 F N 0.176 119.930 119.950 -0.327 0.000 2.146 59 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 59 F C 1.979 177.545 175.800 -0.389 0.000 1.096 59 F CA 1.522 59.227 58.000 -0.491 0.000 1.275 59 F CB -0.253 38.438 39.000 -0.515 0.000 1.008 59 F HN 0.154 nan 8.300 nan 0.000 0.480 60 I N -0.682 119.768 120.570 -0.199 0.000 2.335 60 I HA -0.359 3.812 4.170 0.002 0.000 0.251 60 I C 2.608 178.561 176.117 -0.274 0.000 1.129 60 I CA 1.617 62.781 61.300 -0.225 0.000 1.402 60 I CB -0.615 37.237 38.000 -0.247 0.000 1.069 60 I HN 0.274 nan 8.210 nan 0.000 0.424 61 H N 0.834 119.686 119.070 -0.363 0.000 2.403 61 H HA -0.054 4.504 4.556 0.003 0.000 0.298 61 H C 2.367 177.429 175.328 -0.443 0.000 1.059 61 H CA 1.420 57.206 56.048 -0.436 0.000 1.363 61 H CB 0.226 29.867 29.762 -0.201 0.000 1.410 61 H HN 0.276 nan 8.280 nan 0.000 0.528 62 I N 0.857 121.050 120.570 -0.629 0.000 2.179 62 I HA -0.309 3.862 4.170 0.002 0.000 0.242 62 I C 2.608 178.299 176.117 -0.710 0.000 1.088 62 I CA 0.790 61.688 61.300 -0.669 0.000 1.357 62 I CB -0.278 37.244 38.000 -0.797 0.000 1.051 62 I HN 0.220 nan 8.210 nan 0.000 0.409 63 L N 0.555 121.263 121.223 -0.858 0.000 2.089 63 L HA -0.278 4.063 4.340 0.002 0.000 0.213 63 L C 2.724 179.194 176.870 -0.666 0.000 1.079 63 L CA 1.630 55.967 54.840 -0.839 0.000 0.758 63 L CB -0.760 40.844 42.059 -0.757 0.000 0.891 63 L HN 0.308 nan 8.230 nan 0.000 0.433 64 A N -0.280 122.260 122.820 -0.467 0.000 1.975 64 A HA -0.079 4.242 4.320 0.002 0.000 0.215 64 A C 2.327 179.478 177.584 -0.721 0.000 1.170 64 A CA 0.499 52.276 52.037 -0.434 0.000 0.656 64 A CB -0.254 18.614 19.000 -0.221 0.000 0.821 64 A HN 0.302 nan 8.150 nan 0.000 0.449 65 R N -0.043 120.122 120.500 -0.559 0.000 2.091 65 R HA -0.103 4.238 4.340 0.002 0.000 0.238 65 R C 1.923 178.039 176.300 -0.307 0.000 1.136 65 R CA 1.542 57.435 56.100 -0.346 0.000 0.959 65 R CB -0.704 29.485 30.300 -0.184 0.000 0.856 65 R HN 0.472 nan 8.270 nan 0.000 0.437 66 L N 0.191 121.192 121.223 -0.371 0.000 2.027 66 L HA -0.145 4.196 4.340 0.002 0.000 0.206 66 L C 2.503 179.187 176.870 -0.309 0.000 1.074 66 L CA 0.971 55.619 54.840 -0.320 0.000 0.745 66 L CB -0.393 41.384 42.059 -0.471 0.000 0.898 66 L HN 0.166 nan 8.230 nan 0.000 0.433 67 M N -0.652 118.604 119.600 -0.573 0.000 2.358 67 M HA -0.132 4.349 4.480 0.002 0.000 0.264 67 M C 1.422 177.557 176.300 -0.276 0.000 1.064 67 M CA 1.310 56.304 55.300 -0.510 0.000 1.093 67 M CB -1.151 30.884 32.600 -0.942 0.000 1.401 67 M HN 0.295 nan 8.290 nan 0.000 0.440 68 N N -0.280 118.187 118.700 -0.388 0.000 2.236 68 N HA 0.186 4.927 4.740 0.002 0.000 0.196 68 N C 1.139 176.539 175.510 -0.183 0.000 1.114 68 N CA 0.369 53.222 53.050 -0.330 0.000 0.859 68 N CB 0.578 38.703 38.487 -0.604 0.000 0.982 68 N HN 0.262 nan 8.380 nan 0.000 0.493 69 A N -0.046 122.654 122.820 -0.199 0.000 2.238 69 A HA 0.089 4.410 4.320 0.002 0.000 0.210 69 A C 0.012 177.326 177.584 -0.451 0.000 1.179 69 A CA 0.481 52.333 52.037 -0.309 0.000 0.827 69 A CB 0.135 18.893 19.000 -0.404 0.000 0.856 69 A HN 0.163 nan 8.150 nan 0.000 0.488 70 H N -0.956 118.148 119.070 0.056 0.000 2.934 70 H HA 0.199 4.756 4.556 0.003 0.000 0.340 70 H C -2.297 173.016 175.328 -0.024 0.000 1.008 70 H CA -1.354 54.725 56.048 0.052 0.000 1.317 70 H CB 1.863 31.704 29.762 0.133 0.000 1.670 70 H HN 0.052 nan 8.280 nan 0.000 0.516 71 P HA -0.174 nan 4.420 nan 0.000 0.218 71 P C 1.277 178.463 177.300 -0.189 0.000 1.149 71 P CA 1.070 64.121 63.100 -0.082 0.000 0.817 71 P CB 0.436 32.070 31.700 -0.111 0.000 0.785 72 E N 0.505 120.504 120.200 -0.336 0.000 2.233 72 E HA -0.206 4.145 4.350 0.002 0.000 0.199 72 E C 1.435 177.698 176.600 -0.562 0.000 1.004 72 E CA 1.193 57.268 56.400 -0.541 0.000 0.819 72 E CB -1.410 27.782 29.700 -0.846 0.000 0.738 72 E HN 0.352 nan 8.360 nan 0.000 0.478 73 F N 0.885 120.768 119.950 -0.112 0.000 2.811 73 F HA 0.207 4.733 4.527 -0.003 0.000 0.301 73 F C 1.788 177.548 175.800 -0.066 0.000 1.151 73 F CA 0.137 58.067 58.000 -0.116 0.000 1.412 73 F CB 0.225 39.130 39.000 -0.159 0.000 1.113 73 F HN -0.133 nan 8.300 nan 0.000 0.579 74 R N -0.229 120.310 120.500 0.066 0.000 2.662 74 R HA 0.326 4.667 4.340 0.002 0.000 0.396 74 R C -0.082 176.196 176.300 -0.035 0.000 1.096 74 R CA -0.108 56.061 56.100 0.115 0.000 1.081 74 R CB 0.252 30.624 30.300 0.119 0.000 1.382 74 R HN 0.247 nan 8.270 nan 0.000 0.580 75 M N 0.756 120.313 119.600 -0.071 0.000 2.359 75 M HA 0.611 5.092 4.480 0.002 0.000 0.322 75 M C -0.080 176.239 176.300 0.031 0.000 1.166 75 M CA -0.451 54.751 55.300 -0.163 0.000 1.067 75 M CB 1.806 34.285 32.600 -0.201 0.000 1.523 75 M HN 0.128 nan 8.290 nan 0.000 0.467 76 A N 1.802 124.601 122.820 -0.034 0.000 2.601 76 A HA 0.755 5.076 4.320 0.002 0.000 0.291 76 A C -1.839 175.719 177.584 -0.043 0.000 1.075 76 A CA -0.758 51.302 52.037 0.038 0.000 0.671 76 A CB 1.559 20.500 19.000 -0.098 0.000 1.277 76 A HN 0.721 nan 8.150 nan 0.000 0.417 77 M N 1.594 121.151 119.600 -0.072 0.000 2.088 77 M HA 0.430 4.911 4.480 0.002 0.000 0.346 77 M C -0.301 175.945 176.300 -0.090 0.000 1.111 77 M CA 0.012 55.277 55.300 -0.058 0.000 1.017 77 M CB 0.557 33.121 32.600 -0.059 0.000 1.568 77 M HN 0.565 nan 8.290 nan 0.000 0.445 78 K N 3.861 124.169 120.400 -0.153 0.000 2.394 78 K HA 0.295 4.616 4.320 0.002 0.000 0.260 78 K C -0.945 175.598 176.600 -0.096 0.000 0.967 78 K CA -0.274 55.926 56.287 -0.144 0.000 0.855 78 K CB 0.764 33.073 32.500 -0.319 0.000 1.101 78 K HN 0.697 nan 8.250 nan 0.000 0.433 79 D N 3.998 124.375 120.400 -0.038 0.000 2.697 79 D HA -0.189 4.452 4.640 0.002 0.000 0.238 79 D C 0.726 177.023 176.300 -0.005 0.000 1.152 79 D CA 1.737 55.729 54.000 -0.014 0.000 0.666 79 D CB -1.197 39.598 40.800 -0.007 0.000 1.037 79 D HN 1.120 nan 8.370 nan 0.000 0.423 80 G N -0.162 108.641 108.800 0.005 0.000 2.196 80 G HA2 -0.354 3.607 3.960 0.002 0.000 0.268 80 G HA3 -0.354 3.607 3.960 0.002 0.000 0.268 80 G C 0.085 175.003 174.900 0.031 0.000 0.975 80 G CA 0.958 46.075 45.100 0.027 0.000 0.648 80 G HN 0.563 nan 8.290 nan 0.000 0.538 81 E N -0.533 119.662 120.200 -0.009 0.000 2.212 81 E HA 0.616 4.967 4.350 0.002 0.000 0.268 81 E C -0.355 176.207 176.600 -0.063 0.000 0.902 81 E CA -1.165 55.221 56.400 -0.023 0.000 0.779 81 E CB 2.324 32.000 29.700 -0.040 0.000 1.172 81 E HN 0.195 nan 8.360 nan 0.000 0.409 82 L N 2.789 123.973 121.223 -0.066 0.000 2.380 82 L HA 0.306 4.648 4.340 0.002 0.000 0.273 82 L C -1.050 175.660 176.870 -0.267 0.000 1.138 82 L CA 0.032 54.789 54.840 -0.138 0.000 0.832 82 L CB 0.926 42.824 42.059 -0.268 0.000 1.124 82 L HN 0.359 nan 8.230 nan 0.000 0.454 83 V N 5.814 125.515 119.914 -0.354 0.000 3.049 83 V HA 0.487 4.608 4.120 0.002 0.000 0.309 83 V C -0.501 175.291 176.094 -0.502 0.000 1.148 83 V CA -0.601 61.446 62.300 -0.421 0.000 0.990 83 V CB 2.352 33.789 31.823 -0.643 0.000 1.039 83 V HN 0.634 nan 8.190 nan 0.000 0.430 84 I N 2.129 122.470 120.570 -0.382 0.000 2.362 84 I HA 0.345 4.517 4.170 0.002 0.000 0.289 84 I C -0.745 175.243 176.117 -0.216 0.000 0.994 84 I CA -0.263 60.834 61.300 -0.338 0.000 1.158 84 I CB 1.428 39.294 38.000 -0.223 0.000 1.315 84 I HN 0.610 nan 8.210 nan 0.000 0.451 85 W N 5.480 126.781 121.300 0.002 0.000 2.210 85 W HA 0.072 4.731 4.660 -0.002 0.000 0.330 85 W C 1.201 177.718 176.519 -0.003 0.000 1.334 85 W CA -0.614 56.744 57.345 0.022 0.000 1.227 85 W CB 0.189 29.638 29.460 -0.019 0.000 1.178 85 W HN 0.524 nan 8.180 nan 0.000 0.560 86 D N 1.253 121.815 120.400 0.269 0.000 2.172 86 D HA -0.136 4.505 4.640 0.002 0.000 0.196 86 D C 0.333 176.690 176.300 0.094 0.000 0.999 86 D CA 1.391 55.474 54.000 0.139 0.000 0.856 86 D CB 0.025 40.901 40.800 0.126 0.000 0.934 86 D HN 0.168 nan 8.370 nan 0.000 0.453 87 S N -1.734 114.011 115.700 0.075 0.000 2.596 87 S HA 0.605 5.076 4.470 0.002 0.000 0.270 87 S C -0.732 173.721 174.600 -0.245 0.000 1.155 87 S CA -0.983 57.166 58.200 -0.086 0.000 0.827 87 S CB 2.708 65.854 63.200 -0.090 0.000 1.130 87 S HN 0.022 nan 8.310 nan 0.000 0.467 88 V N -0.582 119.097 119.914 -0.392 0.000 3.078 88 V HA 0.742 4.863 4.120 0.002 0.000 0.311 88 V C -1.612 174.232 176.094 -0.418 0.000 1.138 88 V CA -0.713 61.364 62.300 -0.372 0.000 1.007 88 V CB 1.970 33.773 31.823 -0.032 0.000 1.045 88 V HN 0.966 nan 8.190 nan 0.000 0.432 89 H N 2.081 121.196 119.070 0.074 0.000 2.589 89 H HA 0.551 5.108 4.556 0.002 0.000 0.351 89 H C -2.835 172.510 175.328 0.028 0.000 1.074 89 H CA -1.964 54.160 56.048 0.127 0.000 1.203 89 H CB 2.601 32.415 29.762 0.086 0.000 1.558 89 H HN 0.548 nan 8.280 nan 0.000 0.522 90 P HA -0.011 nan 4.420 nan 0.000 0.271 90 P C -0.015 177.260 177.300 -0.042 0.000 1.226 90 P CA -0.051 62.790 63.100 -0.433 0.000 0.765 90 P CB 0.420 32.045 31.700 -0.125 0.000 0.835 91 C N 7.353 126.508 119.300 -0.241 0.000 2.239 91 C HA 0.606 5.067 4.460 0.002 0.000 0.323 91 C C -0.420 174.612 174.990 0.070 0.000 1.205 91 C CA -0.471 58.531 59.018 -0.027 0.000 1.584 91 C CB -1.884 25.852 27.740 -0.006 0.000 2.201 91 C HN 0.608 nan 8.230 nan 0.000 0.475 92 Y N 2.817 123.232 120.300 0.191 0.000 2.598 92 Y HA 0.801 5.352 4.550 0.001 0.000 0.340 92 Y C 0.227 176.328 175.900 0.334 0.000 1.038 92 Y CA -1.038 57.209 58.100 0.246 0.000 1.100 92 Y CB 0.355 38.905 38.460 0.151 0.000 1.281 92 Y HN 0.552 nan 8.280 nan 0.000 0.488 93 T N -0.413 114.515 114.554 0.624 0.000 2.882 93 T HA 0.653 5.004 4.350 0.002 0.000 0.287 93 T C -0.774 174.263 174.700 0.563 0.000 0.992 93 T CA -0.718 61.679 62.100 0.494 0.000 1.076 93 T CB 1.315 70.408 68.868 0.375 0.000 0.961 93 T HN 0.620 nan 8.240 nan 0.000 0.490 94 V N 3.598 123.741 119.914 0.383 0.000 2.448 94 V HA 0.462 4.583 4.120 0.002 0.000 0.295 94 V C -0.643 175.512 176.094 0.102 0.000 1.025 94 V CA -0.966 61.477 62.300 0.239 0.000 0.859 94 V CB 1.108 33.004 31.823 0.121 0.000 0.988 94 V HN 0.911 nan 8.190 nan 0.000 0.431 95 F N 4.957 124.882 119.950 -0.042 0.000 2.394 95 F HA 0.503 5.031 4.527 0.002 0.000 0.340 95 F C 0.395 176.089 175.800 -0.177 0.000 1.105 95 F CA -0.343 57.635 58.000 -0.037 0.000 1.124 95 F CB 0.689 39.767 39.000 0.130 0.000 1.145 95 F HN 0.509 nan 8.300 nan 0.000 0.505 96 H N 6.132 124.831 119.070 -0.619 0.000 2.661 96 H HA 0.160 4.717 4.556 0.002 0.000 0.290 96 H C 0.717 175.610 175.328 -0.725 0.000 1.082 96 H CA -0.150 55.624 56.048 -0.458 0.000 1.234 96 H CB 0.904 30.518 29.762 -0.246 0.000 1.387 96 H HN 0.801 nan 8.280 nan 0.000 0.476 97 E N 1.330 121.306 120.200 -0.372 0.000 2.153 97 E HA -0.159 4.192 4.350 0.002 0.000 0.194 97 E C 1.245 177.792 176.600 -0.089 0.000 0.988 97 E CA 0.826 57.112 56.400 -0.189 0.000 0.811 97 E CB 0.428 30.176 29.700 0.081 0.000 0.746 97 E HN 0.479 nan 8.360 nan 0.000 0.466 98 Q N -0.751 119.010 119.800 -0.066 0.000 2.187 98 Q HA -0.057 4.284 4.340 0.002 0.000 0.199 98 Q C 2.100 178.078 176.000 -0.037 0.000 0.957 98 Q CA 1.597 57.383 55.803 -0.029 0.000 0.857 98 Q CB 0.026 28.753 28.738 -0.019 0.000 0.929 98 Q HN 0.381 nan 8.270 nan 0.000 0.453 99 T N -3.315 111.202 114.554 -0.061 0.000 3.023 99 T HA 0.195 4.546 4.350 0.002 0.000 0.253 99 T C 0.171 174.855 174.700 -0.027 0.000 1.038 99 T CA 0.021 62.096 62.100 -0.041 0.000 0.962 99 T CB 0.292 69.129 68.868 -0.052 0.000 1.018 99 T HN 0.259 nan 8.240 nan 0.000 0.521 100 E N 1.542 121.682 120.200 -0.099 0.000 2.476 100 E HA -0.176 4.175 4.350 0.002 0.000 0.251 100 E C -0.022 176.655 176.600 0.130 0.000 1.130 100 E CA 0.710 57.119 56.400 0.015 0.000 0.736 100 E CB -2.063 27.716 29.700 0.132 0.000 1.298 100 E HN 0.883 nan 8.360 nan 0.000 0.400 101 T N -2.349 112.234 114.554 0.048 0.000 2.858 101 T HA 0.797 5.149 4.350 0.002 0.000 0.285 101 T C -0.244 174.650 174.700 0.323 0.000 1.052 101 T CA -0.835 61.400 62.100 0.225 0.000 1.009 101 T CB 1.775 70.717 68.868 0.123 0.000 1.241 101 T HN 0.276 nan 8.240 nan 0.000 0.542 102 F N -1.069 119.010 119.950 0.215 0.000 2.640 102 F HA 0.904 5.431 4.527 0.000 0.000 0.324 102 F C -0.888 175.034 175.800 0.203 0.000 1.077 102 F CA -0.983 57.122 58.000 0.175 0.000 0.965 102 F CB 1.601 40.765 39.000 0.274 0.000 1.351 102 F HN 0.687 nan 8.300 nan 0.000 0.487 103 S N -0.048 115.702 115.700 0.084 0.000 2.632 103 S HA 0.671 5.143 4.470 0.002 0.000 0.289 103 S C -1.387 173.228 174.600 0.024 0.000 1.115 103 S CA -0.929 57.243 58.200 -0.046 0.000 0.889 103 S CB 1.792 65.056 63.200 0.106 0.000 1.116 103 S HN 0.665 nan 8.310 nan 0.000 0.486 104 S N 1.609 117.134 115.700 -0.292 0.000 2.640 104 S HA 0.555 5.026 4.470 0.002 0.000 0.320 104 S C -1.186 173.206 174.600 -0.347 0.000 1.097 104 S CA -0.525 57.489 58.200 -0.310 0.000 1.092 104 S CB 0.209 62.945 63.200 -0.774 0.000 0.988 104 S HN 0.493 nan 8.310 nan 0.000 0.470 105 L N 5.036 126.052 121.223 -0.345 0.000 2.356 105 L HA 0.630 4.972 4.340 0.002 0.000 0.277 105 L C -0.780 175.742 176.870 -0.579 0.000 0.996 105 L CA -0.751 53.812 54.840 -0.463 0.000 0.822 105 L CB 1.153 42.876 42.059 -0.560 0.000 1.256 105 L HN 0.723 nan 8.230 nan 0.000 0.413 106 W N 3.023 124.147 121.300 -0.294 0.000 2.449 106 W HA 0.646 5.307 4.660 0.001 0.000 0.331 106 W C -1.107 175.402 176.519 -0.017 0.000 1.119 106 W CA -0.818 56.429 57.345 -0.163 0.000 1.240 106 W CB 1.025 30.456 29.460 -0.049 0.000 1.251 106 W HN 0.362 nan 8.180 nan 0.000 0.576 107 S N 1.341 117.335 115.700 0.491 0.000 2.521 107 S HA 0.150 4.621 4.470 0.002 0.000 0.295 107 S C -0.689 174.275 174.600 0.607 0.000 1.098 107 S CA -0.712 57.752 58.200 0.440 0.000 0.999 107 S CB 1.874 65.388 63.200 0.524 0.000 1.034 107 S HN 0.497 nan 8.310 nan 0.000 0.483 108 E N 2.302 122.751 120.200 0.414 0.000 2.493 108 E HA -0.027 4.325 4.350 0.002 0.000 0.255 108 E C -0.856 175.993 176.600 0.414 0.000 0.999 108 E CA -0.072 56.463 56.400 0.226 0.000 0.934 108 E CB 0.256 30.019 29.700 0.106 0.000 0.940 108 E HN 0.536 nan 8.360 nan 0.000 0.473 109 Y N 5.922 126.501 120.300 0.464 0.000 2.497 109 Y HA 0.119 4.671 4.550 0.004 0.000 0.334 109 Y C -0.602 175.182 175.900 -0.192 0.000 1.199 109 Y CA 0.189 58.419 58.100 0.217 0.000 1.425 109 Y CB 0.503 39.031 38.460 0.112 0.000 1.291 109 Y HN 0.548 nan 8.280 nan 0.000 0.562 110 H N 4.248 123.052 119.070 -0.443 0.000 2.895 110 H HA 0.139 4.696 4.556 0.003 0.000 0.373 110 H C 0.009 174.867 175.328 -0.782 0.000 1.174 110 H CA -0.610 55.133 56.048 -0.508 0.000 1.144 110 H CB 1.874 31.609 29.762 -0.044 0.000 1.793 110 H HN 0.709 nan 8.280 nan 0.000 0.551 111 D N 0.362 120.544 120.400 -0.363 0.000 2.097 111 D HA -0.142 4.499 4.640 0.002 0.000 0.195 111 D C 0.270 176.664 176.300 0.155 0.000 0.989 111 D CA 1.264 55.214 54.000 -0.084 0.000 0.827 111 D CB 0.187 41.003 40.800 0.027 0.000 0.966 111 D HN 0.512 nan 8.370 nan 0.000 0.456 112 D N -1.323 119.145 120.400 0.113 0.000 2.350 112 D HA -0.046 4.596 4.640 0.002 0.000 0.249 112 D C 0.733 177.070 176.300 0.062 0.000 1.119 112 D CA -0.293 53.781 54.000 0.123 0.000 0.886 112 D CB 0.449 41.288 40.800 0.065 0.000 1.195 112 D HN -0.062 nan 8.370 nan 0.000 0.437 113 F N 4.112 123.979 119.950 -0.138 0.000 2.134 113 F HA -0.052 4.476 4.527 0.002 0.000 0.299 113 F C 1.927 177.642 175.800 -0.142 0.000 1.097 113 F CA 1.452 59.184 58.000 -0.447 0.000 1.264 113 F CB -0.043 38.838 39.000 -0.199 0.000 1.001 113 F HN 0.418 nan 8.300 nan 0.000 0.479 114 R N -0.350 119.967 120.500 -0.304 0.000 2.090 114 R HA -0.134 4.207 4.340 0.002 0.000 0.228 114 R C 2.359 178.512 176.300 -0.245 0.000 1.110 114 R CA 1.073 56.947 56.100 -0.376 0.000 0.973 114 R CB -0.419 29.814 30.300 -0.113 0.000 0.869 114 R HN 0.254 nan 8.270 nan 0.000 0.440 115 Q N -0.074 119.648 119.800 -0.131 0.000 2.061 115 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 115 Q C 1.797 177.801 176.000 0.008 0.000 0.984 115 Q CA 1.605 57.353 55.803 -0.091 0.000 0.846 115 Q CB -0.309 28.341 28.738 -0.147 0.000 0.902 115 Q HN 0.272 nan 8.270 nan 0.000 0.421 116 F N 0.413 120.291 119.950 -0.119 0.000 2.146 116 F HA -0.142 4.386 4.527 0.002 0.000 0.298 116 F C 2.078 177.835 175.800 -0.071 0.000 1.096 116 F CA 0.951 58.947 58.000 -0.006 0.000 1.275 116 F CB -0.363 38.627 39.000 -0.016 0.000 1.008 116 F HN 0.065 nan 8.300 nan 0.000 0.480 117 L N -0.469 120.486 121.223 -0.447 0.000 2.141 117 L HA -0.236 4.106 4.340 0.002 0.000 0.209 117 L C 2.477 179.218 176.870 -0.214 0.000 1.094 117 L CA 1.857 56.412 54.840 -0.475 0.000 0.763 117 L CB -0.657 40.995 42.059 -0.678 0.000 0.908 117 L HN 0.299 nan 8.230 nan 0.000 0.437 118 H N -0.290 118.636 119.070 -0.240 0.000 2.357 118 H HA -0.149 4.408 4.556 0.002 0.000 0.301 118 H C 1.985 177.243 175.328 -0.117 0.000 1.082 118 H CA 1.958 57.922 56.048 -0.140 0.000 1.342 118 H CB 0.083 29.771 29.762 -0.125 0.000 1.389 118 H HN 0.240 nan 8.280 nan 0.000 0.511 119 I N -0.197 120.278 120.570 -0.158 0.000 2.315 119 I HA -0.205 3.966 4.170 0.002 0.000 0.248 119 I C 2.156 178.149 176.117 -0.206 0.000 1.117 119 I CA 1.242 62.455 61.300 -0.145 0.000 1.404 119 I CB -0.743 37.297 38.000 0.066 0.000 1.071 119 I HN 0.348 nan 8.210 nan 0.000 0.419 120 Y N 1.249 121.260 120.300 -0.483 0.000 2.089 120 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 120 Y C 2.729 178.495 175.900 -0.224 0.000 1.139 120 Y CA 2.022 59.868 58.100 -0.424 0.000 1.123 120 Y CB -0.497 37.541 38.460 -0.704 0.000 0.980 120 Y HN 0.040 nan 8.280 nan 0.000 0.493 121 S N 0.637 116.266 115.700 -0.119 0.000 2.387 121 S HA -0.294 4.177 4.470 0.002 0.000 0.230 121 S C 1.812 176.272 174.600 -0.234 0.000 1.035 121 S CA 1.781 59.885 58.200 -0.160 0.000 1.014 121 S CB -0.393 62.777 63.200 -0.050 0.000 0.836 121 S HN 0.618 nan 8.310 nan 0.000 0.466 122 Q N 0.588 120.218 119.800 -0.283 0.000 2.020 122 Q HA -0.117 4.224 4.340 0.002 0.000 0.198 122 Q C 1.742 177.641 176.000 -0.168 0.000 0.974 122 Q CA 1.131 56.785 55.803 -0.248 0.000 0.829 122 Q CB -0.336 28.228 28.738 -0.290 0.000 0.894 122 Q HN 0.465 nan 8.270 nan 0.000 0.433 123 D N 0.353 120.666 120.400 -0.144 0.000 2.133 123 D HA -0.158 4.483 4.640 0.002 0.000 0.192 123 D C 1.943 178.240 176.300 -0.006 0.000 1.001 123 D CA 1.200 55.183 54.000 -0.029 0.000 0.844 123 D CB -0.048 40.700 40.800 -0.085 0.000 0.944 123 D HN 0.046 nan 8.370 nan 0.000 0.447 124 V N 0.881 120.689 119.914 -0.178 0.000 2.591 124 V HA -0.096 4.026 4.120 0.002 0.000 0.249 124 V C 2.364 178.416 176.094 -0.069 0.000 1.053 124 V CA 1.348 63.566 62.300 -0.137 0.000 1.068 124 V CB -0.283 31.331 31.823 -0.348 0.000 0.689 124 V HN 0.167 nan 8.190 nan 0.000 0.462 125 A N -1.320 121.437 122.820 -0.106 0.000 1.930 125 A HA -0.246 4.076 4.320 0.002 0.000 0.217 125 A C 2.363 179.877 177.584 -0.116 0.000 1.175 125 A CA 1.940 53.924 52.037 -0.089 0.000 0.627 125 A CB -0.944 17.997 19.000 -0.098 0.000 0.815 125 A HN 0.587 nan 8.150 nan 0.000 0.443 126 C N -2.441 116.751 119.300 -0.180 0.000 2.492 126 C HA 0.165 4.626 4.460 0.002 0.000 0.279 126 C C 1.962 176.646 174.990 -0.510 0.000 1.335 126 C CA 0.905 59.700 59.018 -0.372 0.000 1.734 126 C CB -0.886 26.558 27.740 -0.493 0.000 2.027 126 C HN 0.639 nan 8.230 nan 0.000 0.496 127 Y N -0.093 120.154 120.300 -0.088 0.000 2.500 127 Y HA 0.312 4.864 4.550 0.004 0.000 0.246 127 Y C 2.240 178.133 175.900 -0.011 0.000 1.146 127 Y CA 0.556 58.617 58.100 -0.065 0.000 1.230 127 Y CB -0.452 37.946 38.460 -0.104 0.000 1.214 127 Y HN 0.285 nan 8.280 nan 0.000 0.526 128 G N 0.020 108.898 108.800 0.131 0.000 2.559 128 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 128 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 128 G C 1.398 176.441 174.900 0.239 0.000 1.126 128 G CA 0.759 45.960 45.100 0.167 0.000 0.778 128 G HN 0.188 nan 8.290 nan 0.000 0.543 129 E N 0.026 120.297 120.200 0.118 0.000 2.489 129 E HA 0.038 4.389 4.350 0.002 0.000 0.204 129 E C 0.337 176.875 176.600 -0.104 0.000 1.006 129 E CA -0.333 56.078 56.400 0.017 0.000 0.936 129 E CB 0.133 29.823 29.700 -0.017 0.000 1.002 129 E HN 0.274 nan 8.360 nan 0.000 0.488 130 N N 1.484 120.177 118.700 -0.011 0.000 2.470 130 N HA 0.033 4.774 4.740 0.002 0.000 0.268 130 N C 0.591 176.024 175.510 -0.128 0.000 1.136 130 N CA 0.057 53.088 53.050 -0.032 0.000 0.961 130 N CB 0.753 39.297 38.487 0.095 0.000 1.067 130 N HN 0.003 nan 8.380 nan 0.000 0.468 131 L N 1.919 123.019 121.223 -0.204 0.000 2.612 131 L HA 0.286 4.627 4.340 0.002 0.000 0.230 131 L C 1.175 178.012 176.870 -0.055 0.000 1.140 131 L CA -0.354 54.342 54.840 -0.239 0.000 0.896 131 L CB -0.534 41.375 42.059 -0.249 0.000 1.065 131 L HN 0.444 nan 8.230 nan 0.000 0.447 132 A N -0.481 122.344 122.820 0.008 0.000 2.466 132 A HA -0.075 4.246 4.320 0.002 0.000 0.238 132 A C 0.879 178.513 177.584 0.083 0.000 1.074 132 A CA -0.033 52.044 52.037 0.066 0.000 0.774 132 A CB 0.087 19.140 19.000 0.088 0.000 1.015 132 A HN 0.287 nan 8.150 nan 0.000 0.498 133 Y N 1.598 121.861 120.300 -0.062 0.000 2.114 133 Y HA -0.074 4.475 4.550 -0.001 0.000 0.284 133 Y C 0.202 175.949 175.900 -0.255 0.000 1.143 133 Y CA 1.326 59.310 58.100 -0.193 0.000 1.135 133 Y CB -0.287 38.127 38.460 -0.077 0.000 0.980 133 Y HN 0.466 nan 8.280 nan 0.000 0.499 134 F N 1.321 121.214 119.950 -0.096 0.000 2.366 134 F HA 0.351 4.877 4.527 -0.002 0.000 0.357 134 F C -1.706 174.069 175.800 -0.042 0.000 1.107 134 F CA -2.409 55.533 58.000 -0.098 0.000 1.208 134 F CB 0.934 39.907 39.000 -0.045 0.000 1.464 134 F HN -0.075 nan 8.300 nan 0.000 0.501 135 P HA -0.188 nan 4.420 nan 0.000 0.217 135 P C 0.561 177.749 177.300 -0.187 0.000 1.148 135 P CA 1.580 64.661 63.100 -0.032 0.000 0.828 135 P CB 0.177 31.848 31.700 -0.049 0.000 0.783 136 K N -0.970 119.253 120.400 -0.295 0.000 2.440 136 K HA 0.356 4.678 4.320 0.002 0.000 0.206 136 K C 0.992 177.664 176.600 0.121 0.000 1.025 136 K CA 0.139 56.236 56.287 -0.316 0.000 1.135 136 K CB 0.183 32.162 32.500 -0.868 0.000 0.856 136 K HN 0.091 nan 8.250 nan 0.000 0.502 137 G N 2.408 111.310 108.800 0.170 0.000 2.682 137 G HA2 -0.306 3.655 3.960 0.002 0.000 0.256 137 G HA3 -0.306 3.655 3.960 0.002 0.000 0.256 137 G C -0.396 174.708 174.900 0.341 0.000 1.333 137 G CA -0.050 45.154 45.100 0.174 0.000 0.904 137 G HN 0.369 nan 8.290 nan 0.000 0.569 138 F N -0.660 119.245 119.950 -0.074 0.000 2.507 138 F HA 0.810 5.342 4.527 0.009 0.000 0.325 138 F C 0.351 175.980 175.800 -0.285 0.000 1.116 138 F CA -1.405 56.455 58.000 -0.234 0.000 0.930 138 F CB 1.036 39.632 39.000 -0.672 0.000 1.146 138 F HN 0.782 nan 8.300 nan 0.000 0.447 139 I N -0.263 120.070 120.570 -0.395 0.000 2.924 139 I HA 0.542 4.713 4.170 0.002 0.000 0.316 139 I C 0.723 176.652 176.117 -0.313 0.000 1.014 139 I CA -0.828 60.169 61.300 -0.504 0.000 1.106 139 I CB 1.595 39.078 38.000 -0.862 0.000 1.311 139 I HN 0.756 nan 8.210 nan 0.000 0.502 140 E N 1.083 121.052 120.200 -0.386 0.000 2.204 140 E HA -0.125 4.226 4.350 0.002 0.000 0.194 140 E C -0.070 176.170 176.600 -0.600 0.000 0.989 140 E CA 0.860 57.039 56.400 -0.368 0.000 0.824 140 E CB -0.051 29.324 29.700 -0.541 0.000 0.756 140 E HN 0.718 nan 8.360 nan 0.000 0.477 141 N N 0.756 118.948 118.700 -0.847 0.000 2.990 141 N HA 0.133 4.874 4.740 0.002 0.000 0.288 141 N C -0.672 174.597 175.510 -0.402 0.000 1.624 141 N CA -0.021 52.449 53.050 -0.967 0.000 0.961 141 N CB 0.228 37.825 38.487 -1.484 0.000 1.259 141 N HN -0.035 nan 8.380 nan 0.000 0.489 142 M N 0.544 119.984 119.600 -0.266 0.000 2.644 142 M HA 0.573 5.054 4.480 0.002 0.000 0.316 142 M C -0.570 175.607 176.300 -0.205 0.000 1.200 142 M CA -1.132 54.011 55.300 -0.262 0.000 0.944 142 M CB 1.826 34.170 32.600 -0.426 0.000 1.691 142 M HN 0.207 nan 8.290 nan 0.000 0.471 143 F N -0.682 119.077 119.950 -0.320 0.000 2.594 143 F HA 0.873 5.399 4.527 -0.002 0.000 0.335 143 F C -1.630 173.959 175.800 -0.351 0.000 1.058 143 F CA -1.192 56.627 58.000 -0.302 0.000 0.981 143 F CB 1.023 39.996 39.000 -0.044 0.000 1.289 143 F HN 0.321 nan 8.300 nan 0.000 0.490 144 F N 1.005 121.076 119.950 0.202 0.000 2.450 144 F HA 0.719 5.251 4.527 0.008 0.000 0.332 144 F C -0.569 175.366 175.800 0.225 0.000 1.093 144 F CA -1.124 56.971 58.000 0.159 0.000 1.003 144 F CB 2.174 41.334 39.000 0.266 0.000 1.151 144 F HN 0.310 nan 8.300 nan 0.000 0.474 145 V N 1.662 121.803 119.914 0.379 0.000 2.733 145 V HA 0.574 4.695 4.120 0.002 0.000 0.306 145 V C -0.896 175.440 176.094 0.404 0.000 1.084 145 V CA -0.740 61.791 62.300 0.385 0.000 0.905 145 V CB 1.977 33.959 31.823 0.265 0.000 1.010 145 V HN 0.760 nan 8.190 nan 0.000 0.424 146 S N 3.564 119.471 115.700 0.345 0.000 2.538 146 S HA 0.890 5.362 4.470 0.002 0.000 0.288 146 S C -0.532 174.188 174.600 0.200 0.000 1.108 146 S CA -0.009 58.338 58.200 0.245 0.000 0.971 146 S CB 1.881 65.130 63.200 0.082 0.000 1.041 146 S HN 1.479 nan 8.310 nan 0.000 0.483 147 A N 3.250 126.156 122.820 0.144 0.000 2.305 147 A HA 0.726 5.047 4.320 0.002 0.000 0.322 147 A C -0.238 177.222 177.584 -0.206 0.000 1.187 147 A CA -0.712 51.293 52.037 -0.054 0.000 0.825 147 A CB 0.564 19.349 19.000 -0.359 0.000 1.164 147 A HN 0.795 nan 8.150 nan 0.000 0.498 148 N N 2.749 121.311 118.700 -0.231 0.000 2.762 148 N HA 0.347 5.088 4.740 0.002 0.000 0.252 148 N C -2.590 172.652 175.510 -0.447 0.000 1.269 148 N CA -1.746 51.163 53.050 -0.236 0.000 0.799 148 N CB 1.799 40.345 38.487 0.099 0.000 1.173 148 N HN 0.301 nan 8.380 nan 0.000 0.516 149 P HA 0.197 nan 4.420 nan 0.000 0.261 149 P C 0.663 177.520 177.300 -0.738 0.000 1.352 149 P CA 0.018 62.643 63.100 -0.791 0.000 0.891 149 P CB -0.071 31.119 31.700 -0.849 0.000 1.383 150 W N -0.129 121.090 121.300 -0.136 0.000 2.737 150 W HA 0.178 4.837 4.660 -0.002 0.000 0.262 150 W C 0.082 176.563 176.519 -0.064 0.000 1.282 150 W CA 0.189 57.470 57.345 -0.107 0.000 1.386 150 W CB 0.123 29.521 29.460 -0.103 0.000 1.099 150 W HN -0.258 nan 8.180 nan 0.000 0.621 151 V N 1.014 121.030 119.914 0.169 0.000 2.531 151 V HA 0.197 4.318 4.120 0.002 0.000 0.301 151 V C 0.112 176.231 176.094 0.041 0.000 1.034 151 V CA -0.622 61.779 62.300 0.167 0.000 0.865 151 V CB 1.773 33.785 31.823 0.315 0.000 0.995 151 V HN -0.207 nan 8.190 nan 0.000 0.424 152 S N 5.833 121.486 115.700 -0.078 0.000 3.729 152 S HA 0.371 4.843 4.470 0.002 0.000 0.235 152 S C -0.129 174.345 174.600 -0.210 0.000 1.367 152 S CA -0.444 57.598 58.200 -0.264 0.000 0.907 152 S CB -0.798 62.122 63.200 -0.467 0.000 1.471 152 S HN 0.569 nan 8.310 nan 0.000 0.476 153 F N 0.386 120.338 119.950 0.003 0.000 2.418 153 F HA 0.410 4.945 4.527 0.014 0.000 0.341 153 F C 1.484 177.308 175.800 0.041 0.000 1.120 153 F CA -0.868 57.156 58.000 0.040 0.000 1.232 153 F CB -0.169 38.910 39.000 0.131 0.000 1.175 153 F HN 0.263 nan 8.300 nan 0.000 0.569 154 T N -1.998 112.722 114.554 0.275 0.000 3.067 154 T HA 0.172 4.523 4.350 0.002 0.000 0.257 154 T C 0.511 175.410 174.700 0.331 0.000 1.105 154 T CA 0.526 62.765 62.100 0.232 0.000 1.104 154 T CB -0.251 68.688 68.868 0.118 0.000 0.925 154 T HN 0.654 nan 8.240 nan 0.000 0.498 155 S N -0.263 115.662 115.700 0.375 0.000 2.540 155 S HA 0.648 5.120 4.470 0.002 0.000 0.275 155 S C -2.168 172.420 174.600 -0.020 0.000 1.123 155 S CA -0.926 57.408 58.200 0.224 0.000 0.907 155 S CB 1.346 64.593 63.200 0.079 0.000 1.081 155 S HN 0.349 nan 8.310 nan 0.000 0.476 156 F N 3.668 123.429 119.950 -0.316 0.000 2.507 156 F HA 0.567 5.101 4.527 0.012 0.000 0.328 156 F C -1.132 174.544 175.800 -0.206 0.000 1.136 156 F CA -0.532 57.147 58.000 -0.534 0.000 0.930 156 F CB 1.330 39.772 39.000 -0.931 0.000 1.166 156 F HN 0.530 nan 8.300 nan 0.000 0.436 157 D N 7.602 127.665 120.400 -0.562 0.000 2.757 157 D HA 0.252 4.894 4.640 0.002 0.000 0.249 157 D C -1.246 174.886 176.300 -0.280 0.000 1.168 157 D CA -0.377 53.475 54.000 -0.246 0.000 0.870 157 D CB 3.058 43.774 40.800 -0.140 0.000 1.411 157 D HN 0.456 nan 8.370 nan 0.000 0.525 158 L N 2.364 123.561 121.223 -0.044 0.000 2.282 158 L HA 0.350 4.691 4.340 0.002 0.000 0.288 158 L C -0.421 176.452 176.870 0.005 0.000 1.033 158 L CA -0.449 54.399 54.840 0.013 0.000 0.807 158 L CB 1.117 43.278 42.059 0.169 0.000 1.209 158 L HN 0.399 nan 8.230 nan 0.000 0.423 159 N N 4.804 123.488 118.700 -0.028 0.000 2.626 159 N HA 0.237 4.978 4.740 0.002 0.000 0.242 159 N C -1.201 174.295 175.510 -0.023 0.000 1.005 159 N CA -0.535 52.504 53.050 -0.018 0.000 0.905 159 N CB 1.517 39.981 38.487 -0.039 0.000 1.128 159 N HN 0.354 nan 8.380 nan 0.000 0.512 160 V N 2.915 122.819 119.914 -0.016 0.000 2.583 160 V HA 0.175 4.296 4.120 0.002 0.000 0.287 160 V C 1.424 177.483 176.094 -0.057 0.000 1.051 160 V CA 0.042 62.297 62.300 -0.074 0.000 1.010 160 V CB 1.211 32.962 31.823 -0.121 0.000 0.988 160 V HN 0.836 nan 8.190 nan 0.000 0.478 161 A N 4.448 127.226 122.820 -0.070 0.000 1.929 161 A HA -0.019 4.302 4.320 0.002 0.000 0.216 161 A C 1.137 178.699 177.584 -0.036 0.000 1.176 161 A CA 1.258 53.269 52.037 -0.045 0.000 0.628 161 A CB -0.217 18.757 19.000 -0.043 0.000 0.816 161 A HN 0.735 nan 8.150 nan 0.000 0.444 162 N N -0.257 118.407 118.700 -0.061 0.000 2.573 162 N HA 0.332 5.073 4.740 0.002 0.000 0.262 162 N C 0.110 175.608 175.510 -0.019 0.000 1.029 162 N CA -0.393 52.638 53.050 -0.033 0.000 0.882 162 N CB 1.015 39.478 38.487 -0.040 0.000 1.204 162 N HN 0.361 nan 8.380 nan 0.000 0.519 163 M N -0.460 119.183 119.600 0.072 0.000 2.431 163 M HA 0.378 4.859 4.480 0.002 0.000 0.237 163 M C -0.765 175.715 176.300 0.299 0.000 1.130 163 M CA -0.220 55.206 55.300 0.211 0.000 1.002 163 M CB 0.016 32.753 32.600 0.228 0.000 1.524 163 M HN -0.030 nan 8.290 nan 0.000 0.482 164 D N 3.756 124.249 120.400 0.154 0.000 2.531 164 D HA 0.005 4.646 4.640 0.002 0.000 0.239 164 D C 0.379 176.661 176.300 -0.030 0.000 1.144 164 D CA 0.784 54.843 54.000 0.098 0.000 0.869 164 D CB 0.220 41.042 40.800 0.037 0.000 1.160 164 D HN 0.390 nan 8.370 nan 0.000 0.484 165 N N 1.079 119.616 118.700 -0.272 0.000 2.678 165 N HA -0.292 4.450 4.740 0.002 0.000 0.250 165 N C -0.155 174.861 175.510 -0.824 0.000 1.136 165 N CA 0.430 52.923 53.050 -0.929 0.000 0.757 165 N CB -1.668 36.519 38.487 -0.500 0.000 1.135 165 N HN 0.391 nan 8.380 nan 0.000 0.565 166 F N 1.285 121.006 119.950 -0.382 0.000 2.619 166 F HA 0.283 4.804 4.527 -0.009 0.000 0.350 166 F C 0.367 176.326 175.800 0.264 0.000 1.259 166 F CA -0.918 57.071 58.000 -0.017 0.000 1.204 166 F CB -0.407 38.679 39.000 0.144 0.000 1.556 166 F HN -0.117 nan 8.300 nan 0.000 0.650 167 F N 2.873 122.725 119.950 -0.163 0.000 2.721 167 F HA 0.386 4.909 4.527 -0.007 0.000 0.301 167 F C 1.410 177.092 175.800 -0.197 0.000 1.096 167 F CA -0.414 57.475 58.000 -0.185 0.000 1.308 167 F CB -1.085 37.863 39.000 -0.086 0.000 1.086 167 F HN 0.366 nan 8.300 nan 0.000 0.587 168 A N 2.485 125.247 122.820 -0.096 0.000 2.444 168 A HA 0.411 4.732 4.320 0.002 0.000 0.273 168 A C -2.246 175.317 177.584 -0.035 0.000 1.136 168 A CA -1.134 50.915 52.037 0.020 0.000 0.799 168 A CB -0.663 18.462 19.000 0.209 0.000 1.081 168 A HN -0.083 nan 8.150 nan 0.000 0.509 169 P HA 0.240 nan 4.420 nan 0.000 0.269 169 P C -0.760 176.643 177.300 0.172 0.000 1.209 169 P CA 0.017 63.114 63.100 -0.006 0.000 0.776 169 P CB 0.778 32.412 31.700 -0.111 0.000 0.876 170 V N 3.998 123.960 119.914 0.081 0.000 2.443 170 V HA 0.385 4.506 4.120 0.002 0.000 0.293 170 V C -0.412 175.728 176.094 0.076 0.000 1.021 170 V CA -0.293 62.166 62.300 0.265 0.000 0.848 170 V CB 0.554 32.559 31.823 0.304 0.000 0.998 170 V HN 0.372 nan 8.190 nan 0.000 0.424 171 F N 1.916 122.026 119.950 0.266 0.000 2.458 171 F HA 0.715 5.249 4.527 0.011 0.000 0.330 171 F C 0.695 176.598 175.800 0.171 0.000 1.082 171 F CA -0.358 57.768 58.000 0.210 0.000 0.995 171 F CB 2.323 41.470 39.000 0.246 0.000 1.170 171 F HN 0.304 nan 8.300 nan 0.000 0.478 172 T N 4.117 118.859 114.554 0.314 0.000 2.937 172 T HA 0.488 4.839 4.350 0.002 0.000 0.297 172 T C -0.533 174.315 174.700 0.247 0.000 0.991 172 T CA -0.714 61.431 62.100 0.075 0.000 0.990 172 T CB 0.976 69.580 68.868 -0.440 0.000 0.991 172 T HN 0.365 nan 8.240 nan 0.000 0.440 173 M N 2.366 122.086 119.600 0.201 0.000 2.238 173 M HA 0.645 5.127 4.480 0.002 0.000 0.350 173 M C 0.757 177.119 176.300 0.102 0.000 1.138 173 M CA -0.808 54.584 55.300 0.153 0.000 1.040 173 M CB 1.360 34.006 32.600 0.076 0.000 1.639 173 M HN 0.668 nan 8.290 nan 0.000 0.451 174 G N 1.411 110.158 108.800 -0.088 0.000 2.642 174 G HA2 0.422 4.383 3.960 0.002 0.000 0.291 174 G HA3 0.422 4.383 3.960 0.002 0.000 0.291 174 G C -1.128 173.621 174.900 -0.252 0.000 1.345 174 G CA -0.771 44.165 45.100 -0.274 0.000 1.043 174 G HN 0.718 nan 8.290 nan 0.000 0.528 175 K N 0.372 120.623 120.400 -0.249 0.000 2.349 175 K HA 0.210 4.532 4.320 0.002 0.000 0.289 175 K C -0.352 176.201 176.600 -0.077 0.000 1.064 175 K CA -0.535 55.599 56.287 -0.255 0.000 0.947 175 K CB 0.164 32.530 32.500 -0.223 0.000 1.007 175 K HN 0.481 nan 8.250 nan 0.000 0.478 176 Y N 3.956 124.196 120.300 -0.101 0.000 2.357 176 Y HA 0.295 4.846 4.550 0.001 0.000 0.340 176 Y C -0.753 175.214 175.900 0.110 0.000 1.260 176 Y CA -0.817 57.279 58.100 -0.008 0.000 1.425 176 Y CB 0.121 38.470 38.460 -0.185 0.000 1.326 176 Y HN 0.518 nan 8.280 nan 0.000 0.580 177 Y N -1.775 118.671 120.300 0.245 0.000 2.656 177 Y HA 0.668 5.219 4.550 0.002 0.000 0.334 177 Y C -1.033 174.915 175.900 0.079 0.000 1.179 177 Y CA -1.546 56.629 58.100 0.124 0.000 1.050 177 Y CB 0.696 39.172 38.460 0.026 0.000 1.308 177 Y HN 0.678 nan 8.280 nan 0.000 0.456 178 T N 2.455 117.067 114.554 0.096 0.000 2.889 178 T HA 0.384 4.735 4.350 0.002 0.000 0.291 178 T C -0.920 173.791 174.700 0.019 0.000 0.995 178 T CA -0.620 61.472 62.100 -0.014 0.000 1.092 178 T CB 1.219 70.104 68.868 0.028 0.000 0.954 178 T HN 0.673 nan 8.240 nan 0.000 0.506 179 Q N 1.311 121.079 119.800 -0.054 0.000 2.309 179 Q HA 0.466 4.807 4.340 0.002 0.000 0.254 179 Q C 0.474 176.471 176.000 -0.005 0.000 0.938 179 Q CA -0.120 55.690 55.803 0.012 0.000 0.789 179 Q CB 0.884 29.637 28.738 0.025 0.000 1.313 179 Q HN 0.991 nan 8.270 nan 0.000 0.438 180 G N 3.895 112.704 108.800 0.015 0.000 2.622 180 G HA2 -0.337 3.624 3.960 0.002 0.000 0.307 180 G HA3 -0.337 3.624 3.960 0.002 0.000 0.307 180 G C 0.061 174.957 174.900 -0.006 0.000 1.226 180 G CA 0.552 45.656 45.100 0.007 0.000 0.997 180 G HN 0.792 nan 8.290 nan 0.000 0.551 181 D N 1.411 121.803 120.400 -0.014 0.000 2.363 181 D HA 0.182 4.823 4.640 0.002 0.000 0.214 181 D C 0.954 177.233 176.300 -0.036 0.000 1.093 181 D CA 0.419 54.408 54.000 -0.019 0.000 0.837 181 D CB 0.625 41.418 40.800 -0.012 0.000 0.948 181 D HN 0.345 nan 8.370 nan 0.000 0.507 182 K N 0.775 121.143 120.400 -0.054 0.000 2.166 182 K HA 0.508 4.830 4.320 0.002 0.000 0.245 182 K C -0.625 175.893 176.600 -0.137 0.000 0.967 182 K CA -0.755 55.484 56.287 -0.080 0.000 0.863 182 K CB 2.984 35.440 32.500 -0.072 0.000 1.107 182 K HN -0.246 nan 8.250 nan 0.000 0.436 183 V N 4.304 124.122 119.914 -0.160 0.000 2.357 183 V HA 0.347 4.468 4.120 0.002 0.000 0.284 183 V C -0.207 175.711 176.094 -0.293 0.000 1.018 183 V CA -0.728 61.420 62.300 -0.252 0.000 0.841 183 V CB 0.935 32.587 31.823 -0.285 0.000 0.991 183 V HN 0.546 nan 8.190 nan 0.000 0.437 184 L N 5.097 126.026 121.223 -0.489 0.000 2.334 184 L HA 0.688 5.030 4.340 0.002 0.000 0.273 184 L C -0.334 176.307 176.870 -0.382 0.000 1.013 184 L CA -0.514 54.041 54.840 -0.474 0.000 0.816 184 L CB 2.055 43.696 42.059 -0.696 0.000 1.278 184 L HN 0.570 nan 8.230 nan 0.000 0.431 185 M N 3.787 123.322 119.600 -0.109 0.000 2.204 185 M HA 0.430 4.911 4.480 0.002 0.000 0.293 185 M C -2.629 173.671 176.300 0.001 0.000 0.994 185 M CA -1.630 53.682 55.300 0.020 0.000 0.925 185 M CB 2.756 35.362 32.600 0.009 0.000 1.577 185 M HN 0.149 nan 8.290 nan 0.000 0.439 186 P HA 0.154 nan 4.420 nan 0.000 0.264 186 P C -1.561 175.649 177.300 -0.149 0.000 1.193 186 P CA 0.010 62.943 63.100 -0.279 0.000 0.763 186 P CB 0.395 31.478 31.700 -1.028 0.000 0.810 187 L N 3.105 124.389 121.223 0.103 0.000 2.476 187 L HA 0.727 5.068 4.340 0.002 0.000 0.269 187 L C -1.031 176.065 176.870 0.376 0.000 0.965 187 L CA -0.439 54.555 54.840 0.257 0.000 0.845 187 L CB 1.493 43.693 42.059 0.235 0.000 1.259 187 L HN 0.361 nan 8.230 nan 0.000 0.403 188 A N 4.587 127.681 122.820 0.456 0.000 2.337 188 A HA 0.870 5.191 4.320 0.002 0.000 0.331 188 A C -1.307 176.435 177.584 0.262 0.000 1.137 188 A CA -0.518 51.736 52.037 0.363 0.000 0.807 188 A CB 1.470 20.693 19.000 0.372 0.000 1.250 188 A HN 0.674 nan 8.150 nan 0.000 0.468 189 I N 0.412 121.047 120.570 0.108 0.000 2.534 189 I HA 0.327 4.498 4.170 0.002 0.000 0.288 189 I C -0.723 175.325 176.117 -0.115 0.000 1.077 189 I CA -0.144 61.063 61.300 -0.155 0.000 1.051 189 I CB 1.960 39.775 38.000 -0.309 0.000 1.234 189 I HN 0.675 nan 8.210 nan 0.000 0.425 190 Q N 7.131 126.853 119.800 -0.130 0.000 2.307 190 Q HA 0.694 5.035 4.340 0.002 0.000 0.262 190 Q C -1.533 174.345 176.000 -0.202 0.000 0.961 190 Q CA -0.550 55.195 55.803 -0.097 0.000 0.882 190 Q CB 1.889 30.662 28.738 0.057 0.000 1.264 190 Q HN 0.665 nan 8.270 nan 0.000 0.446 191 V N 0.913 120.611 119.914 -0.361 0.000 3.102 191 V HA 0.526 4.648 4.120 0.002 0.000 0.312 191 V C -0.752 175.129 176.094 -0.356 0.000 1.135 191 V CA -1.007 61.080 62.300 -0.355 0.000 1.022 191 V CB 1.951 33.551 31.823 -0.372 0.000 1.056 191 V HN 0.850 nan 8.190 nan 0.000 0.436 192 H N 1.693 120.615 119.070 -0.245 0.000 2.562 192 H HA 0.369 4.936 4.556 0.019 0.000 0.314 192 H C 0.860 176.098 175.328 -0.150 0.000 1.079 192 H CA 0.266 56.252 56.048 -0.105 0.000 1.349 192 H CB 1.066 30.921 29.762 0.155 0.000 1.432 192 H HN 0.948 nan 8.280 nan 0.000 0.479 193 H N 4.261 123.252 119.070 -0.131 0.000 2.426 193 H HA -0.138 4.415 4.556 -0.005 0.000 0.298 193 H C 1.676 176.945 175.328 -0.097 0.000 1.107 193 H CA 1.654 57.572 56.048 -0.218 0.000 1.298 193 H CB -0.002 29.284 29.762 -0.793 0.000 1.377 193 H HN 0.782 nan 8.280 nan 0.000 0.519 194 A N 0.218 123.348 122.820 0.517 0.000 1.978 194 A HA -0.125 4.196 4.320 0.002 0.000 0.220 194 A C 2.583 180.281 177.584 0.190 0.000 1.170 194 A CA 2.244 54.532 52.037 0.418 0.000 0.636 194 A CB -0.598 18.556 19.000 0.256 0.000 0.810 194 A HN 0.374 nan 8.150 nan 0.000 0.448 195 V N -5.652 114.205 119.914 -0.094 0.000 3.661 195 V HA 0.308 4.429 4.120 0.002 0.000 0.271 195 V C 0.455 176.410 176.094 -0.233 0.000 1.315 195 V CA -0.092 62.092 62.300 -0.195 0.000 1.072 195 V CB -0.902 30.610 31.823 -0.518 0.000 0.830 195 V HN 0.427 nan 8.190 nan 0.000 0.443 196 C N 0.742 119.949 119.300 -0.156 0.000 2.994 196 C HA 0.765 5.226 4.460 0.002 0.000 0.305 196 C C -1.055 173.973 174.990 0.064 0.000 1.251 196 C CA -0.622 58.286 59.018 -0.183 0.000 1.478 196 C CB 1.841 29.465 27.740 -0.195 0.000 1.922 196 C HN 0.536 nan 8.230 nan 0.000 0.472 197 D N 0.187 120.805 120.400 0.362 0.000 2.450 197 D HA 0.409 5.050 4.640 0.002 0.000 0.238 197 D C 1.050 177.458 176.300 0.179 0.000 1.020 197 D CA -0.161 53.989 54.000 0.250 0.000 1.010 197 D CB 1.381 42.386 40.800 0.341 0.000 1.342 197 D HN 0.727 nan 8.370 nan 0.000 0.530 198 G N 0.549 109.359 108.800 0.017 0.000 2.649 198 G HA2 -0.362 3.599 3.960 0.002 0.000 0.220 198 G HA3 -0.362 3.599 3.960 0.002 0.000 0.220 198 G C 1.394 176.326 174.900 0.054 0.000 1.189 198 G CA 0.993 46.098 45.100 0.007 0.000 0.777 198 G HN 0.506 nan 8.290 nan 0.000 0.602 199 F N 1.487 121.370 119.950 -0.112 0.000 2.063 199 F HA -0.243 4.285 4.527 0.001 0.000 0.298 199 F C 2.785 178.448 175.800 -0.229 0.000 1.109 199 F CA 2.649 60.526 58.000 -0.204 0.000 1.212 199 F CB -0.384 38.419 39.000 -0.329 0.000 0.973 199 F HN 0.345 nan 8.300 nan 0.000 0.480 200 H N -0.885 118.056 119.070 -0.214 0.000 2.352 200 H HA -0.151 4.406 4.556 0.001 0.000 0.299 200 H C 2.215 177.407 175.328 -0.227 0.000 1.097 200 H CA 1.949 57.771 56.048 -0.377 0.000 1.311 200 H CB -0.648 28.949 29.762 -0.275 0.000 1.377 200 H HN 0.221 nan 8.280 nan 0.000 0.504 201 V N 0.116 120.058 119.914 0.047 0.000 2.453 201 V HA -0.138 3.983 4.120 0.002 0.000 0.247 201 V C 2.633 178.704 176.094 -0.038 0.000 1.048 201 V CA 1.745 64.095 62.300 0.084 0.000 1.049 201 V CB -1.013 30.885 31.823 0.125 0.000 0.672 201 V HN 0.650 nan 8.190 nan 0.000 0.457 202 G N 0.094 108.830 108.800 -0.106 0.000 2.421 202 G HA2 -0.292 3.669 3.960 0.002 0.000 0.216 202 G HA3 -0.292 3.669 3.960 0.002 0.000 0.216 202 G C 1.691 176.455 174.900 -0.226 0.000 1.171 202 G CA 0.935 45.958 45.100 -0.128 0.000 0.775 202 G HN 0.450 nan 8.290 nan 0.000 0.543 203 R N -0.434 119.785 120.500 -0.468 0.000 2.103 203 R HA -0.057 4.284 4.340 0.002 0.000 0.242 203 R C 2.438 178.550 176.300 -0.313 0.000 1.142 203 R CA 1.699 57.507 56.100 -0.487 0.000 0.960 203 R CB -0.354 29.418 30.300 -0.880 0.000 0.858 203 R HN 0.341 nan 8.270 nan 0.000 0.439 204 M N 0.636 120.076 119.600 -0.265 0.000 2.108 204 M HA -0.174 4.308 4.480 0.002 0.000 0.261 204 M C 1.906 178.091 176.300 -0.191 0.000 1.066 204 M CA 1.684 56.869 55.300 -0.193 0.000 1.107 204 M CB -0.146 32.421 32.600 -0.055 0.000 1.356 204 M HN 0.327 nan 8.290 nan 0.000 0.406 205 L N -0.267 120.881 121.223 -0.125 0.000 2.131 205 L HA -0.183 4.159 4.340 0.002 0.000 0.206 205 L C 2.086 178.892 176.870 -0.106 0.000 1.087 205 L CA 0.598 55.389 54.840 -0.081 0.000 0.767 205 L CB -0.834 41.218 42.059 -0.012 0.000 0.917 205 L HN 0.289 nan 8.230 nan 0.000 0.441 206 N N 0.423 119.055 118.700 -0.113 0.000 2.084 206 N HA -0.187 4.555 4.740 0.002 0.000 0.190 206 N C 1.721 177.156 175.510 -0.125 0.000 1.030 206 N CA 1.239 54.234 53.050 -0.091 0.000 0.849 206 N CB -0.166 38.278 38.487 -0.073 0.000 1.012 206 N HN 0.331 nan 8.380 nan 0.000 0.423 207 E N 0.311 120.393 120.200 -0.197 0.000 2.070 207 E HA -0.205 4.147 4.350 0.002 0.000 0.197 207 E C 1.848 178.120 176.600 -0.547 0.000 1.004 207 E CA 0.781 56.966 56.400 -0.359 0.000 0.805 207 E CB -0.191 29.247 29.700 -0.437 0.000 0.744 207 E HN 0.113 nan 8.360 nan 0.000 0.451 208 L N 1.297 122.246 121.223 -0.457 0.000 2.013 208 L HA -0.279 4.062 4.340 0.002 0.000 0.212 208 L C 2.424 179.152 176.870 -0.236 0.000 1.073 208 L CA 2.056 56.647 54.840 -0.415 0.000 0.753 208 L CB -0.697 41.181 42.059 -0.302 0.000 0.890 208 L HN 0.067 nan 8.230 nan 0.000 0.432 209 Q N -0.655 119.063 119.800 -0.137 0.000 2.050 209 Q HA -0.243 4.099 4.340 0.002 0.000 0.202 209 Q C 2.302 178.300 176.000 -0.003 0.000 0.980 209 Q CA 2.091 57.864 55.803 -0.050 0.000 0.840 209 Q CB -0.339 28.385 28.738 -0.024 0.000 0.898 209 Q HN 0.642 nan 8.270 nan 0.000 0.424 210 Q N -0.970 118.832 119.800 0.003 0.000 1.998 210 Q HA -0.223 4.118 4.340 0.002 0.000 0.209 210 Q C 2.034 178.143 176.000 0.182 0.000 1.002 210 Q CA 2.230 58.087 55.803 0.090 0.000 0.858 210 Q CB -0.395 28.414 28.738 0.118 0.000 0.932 210 Q HN 0.629 nan 8.270 nan 0.000 0.416 211 Y N -1.281 118.989 120.300 -0.050 0.000 2.333 211 Y HA -0.270 4.282 4.550 0.004 0.000 0.290 211 Y C 2.618 178.514 175.900 -0.007 0.000 1.144 211 Y CA -0.012 58.057 58.100 -0.051 0.000 1.228 211 Y CB -0.029 38.336 38.460 -0.158 0.000 0.985 211 Y HN 0.329 nan 8.280 nan 0.000 0.542 212 C N 0.069 119.430 119.300 0.102 0.000 2.446 212 C HA -0.155 4.306 4.460 0.002 0.000 0.277 212 C C 2.166 177.318 174.990 0.270 0.000 1.275 212 C CA 0.985 60.082 59.018 0.131 0.000 1.727 212 C CB -0.749 26.979 27.740 -0.020 0.000 2.010 212 C HN 0.533 nan 8.230 nan 0.000 0.486 213 D N 0.322 120.828 120.400 0.176 0.000 2.224 213 D HA -0.072 4.569 4.640 0.002 0.000 0.205 213 D C 2.034 178.420 176.300 0.143 0.000 0.965 213 D CA 1.052 55.140 54.000 0.148 0.000 0.852 213 D CB -0.295 40.564 40.800 0.098 0.000 0.947 213 D HN 0.644 nan 8.370 nan 0.000 0.494 214 E N -0.963 119.336 120.200 0.166 0.000 2.340 214 E HA -0.010 4.341 4.350 0.002 0.000 0.198 214 E C 0.317 177.024 176.600 0.178 0.000 0.961 214 E CA -0.565 55.916 56.400 0.135 0.000 0.905 214 E CB 0.223 29.989 29.700 0.109 0.000 0.884 214 E HN 0.144 nan 8.360 nan 0.000 0.491 215 W N 2.492 123.816 121.300 0.040 0.000 2.480 215 W HA -0.154 4.508 4.660 0.004 0.000 0.337 215 W C 1.096 177.613 176.519 -0.003 0.000 1.201 215 W CA 0.703 58.055 57.345 0.011 0.000 1.309 215 W CB 0.705 30.195 29.460 0.050 0.000 1.168 215 W HN -0.045 nan 8.180 nan 0.000 0.566 216 Q N 3.037 122.519 119.800 -0.530 0.000 2.378 216 Q HA 0.215 4.556 4.340 0.002 0.000 0.229 216 Q C 1.494 176.992 176.000 -0.836 0.000 0.882 216 Q CA 1.210 56.709 55.803 -0.507 0.000 0.936 216 Q CB 0.285 28.885 28.738 -0.231 0.000 1.092 216 Q HN 0.845 nan 8.270 nan 0.000 0.535 217 G N -0.938 106.860 108.800 -1.671 0.000 2.138 217 G HA2 -0.090 3.871 3.960 0.002 0.000 0.193 217 G HA3 -0.090 3.871 3.960 0.002 0.000 0.193 217 G C 0.253 174.958 174.900 -0.325 0.000 0.998 217 G CA -0.098 44.125 45.100 -1.461 0.000 0.668 217 G HN 0.590 nan 8.290 nan 0.000 0.516 218 G N 0.000 108.752 108.800 -0.080 0.000 5.446 218 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 218 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 218 G CA 0.000 45.208 45.100 0.179 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925