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 2fjt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEHFVGKYEV ELKFRVMDLT TLHEQLVAQK ATAFTLNNHE KDIYLDANGQ DATA SEQUENCE DLADQQISMV LREMNPSGIR LWIVKGPGAE RXEASNIEDV SKVQSMLATL DATA SEQUENCE GYHPAFTIEK QRSIYFVGKF HITVDHLTGL GDFAEIAIMT DDATELDKLK DATA SEQUENCE AECRDFANTF GLQVDQQEPR SYRQLLGF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.678 174.600 0.129 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 E N 1.747 122.065 120.200 0.196 0.000 2.195 3 E HA 0.707 5.135 4.350 0.130 0.000 0.271 3 E C -1.074 175.783 176.600 0.429 0.000 0.923 3 E CA -0.903 55.659 56.400 0.270 0.000 0.790 3 E CB 1.059 30.880 29.700 0.202 0.000 1.155 3 E HN 0.773 nan 8.360 nan 0.000 0.402 4 H N 1.109 120.357 119.070 0.297 0.000 2.457 4 H HA 0.566 5.200 4.556 0.130 0.000 0.335 4 H C -1.549 173.863 175.328 0.140 0.000 1.115 4 H CA -1.368 54.791 56.048 0.184 0.000 1.219 4 H CB 0.899 30.742 29.762 0.135 0.000 1.471 4 H HN 0.545 nan 8.280 nan 0.000 0.491 5 F N 5.478 125.552 119.950 0.207 0.000 2.408 5 F HA 0.418 5.024 4.527 0.132 0.000 0.344 5 F C -0.697 175.074 175.800 -0.048 0.000 1.112 5 F CA -0.297 57.729 58.000 0.043 0.000 1.096 5 F CB 0.385 39.387 39.000 0.004 0.000 1.129 5 F HN 0.214 nan 8.300 nan 0.000 0.486 6 V N 3.758 123.187 119.914 -0.809 0.000 3.707 6 V HA 0.990 5.189 4.120 0.130 0.000 0.293 6 V C 0.341 176.084 176.094 -0.586 0.000 1.307 6 V CA -0.248 61.700 62.300 -0.587 0.000 0.971 6 V CB 0.725 32.305 31.823 -0.405 0.000 1.263 6 V HN 0.992 nan 8.190 nan 0.000 0.473 7 G N -0.794 107.761 108.800 -0.408 0.000 2.664 7 G HA2 0.449 4.487 3.960 0.130 0.000 0.303 7 G HA3 0.449 4.487 3.960 0.130 0.000 0.303 7 G C -0.276 174.458 174.900 -0.275 0.000 1.243 7 G CA 0.301 45.215 45.100 -0.309 0.000 0.826 7 G HN 0.608 nan 8.290 nan 0.000 0.498 8 K N -1.711 118.547 120.400 -0.236 0.000 2.329 8 K HA 0.347 4.745 4.320 0.130 0.000 0.198 8 K C -0.553 175.691 176.600 -0.593 0.000 1.085 8 K CA 0.152 56.205 56.287 -0.390 0.000 0.961 8 K CB 0.318 32.578 32.500 -0.399 0.000 0.971 8 K HN 0.394 nan 8.250 nan 0.000 0.502 9 Y N 0.809 121.012 120.300 -0.162 0.000 2.468 9 Y HA 0.330 4.963 4.550 0.139 0.000 0.342 9 Y C -0.901 174.896 175.900 -0.171 0.000 1.021 9 Y CA -1.037 56.974 58.100 -0.148 0.000 1.079 9 Y CB 1.999 40.385 38.460 -0.124 0.000 1.226 9 Y HN -0.033 nan 8.280 nan 0.000 0.460 10 E N 1.917 122.102 120.200 -0.025 0.000 2.220 10 E HA 0.529 4.957 4.350 0.130 0.000 0.256 10 E C -1.992 174.573 176.600 -0.058 0.000 0.881 10 E CA -0.632 55.714 56.400 -0.089 0.000 0.766 10 E CB 1.141 30.757 29.700 -0.140 0.000 1.187 10 E HN 0.468 nan 8.360 nan 0.000 0.419 11 V N 4.784 124.658 119.914 -0.067 0.000 2.432 11 V HA 0.310 4.508 4.120 0.130 0.000 0.271 11 V C 0.033 176.100 176.094 -0.046 0.000 1.046 11 V CA -0.091 62.178 62.300 -0.052 0.000 0.945 11 V CB 0.983 32.771 31.823 -0.058 0.000 0.992 11 V HN 0.730 nan 8.190 nan 0.000 0.471 12 E N 5.138 125.318 120.200 -0.033 0.000 2.308 12 E HA 0.560 4.988 4.350 0.130 0.000 0.275 12 E C -1.899 174.686 176.600 -0.025 0.000 0.890 12 E CA -0.741 55.649 56.400 -0.017 0.000 0.754 12 E CB 2.115 31.795 29.700 -0.033 0.000 1.207 12 E HN 0.594 nan 8.360 nan 0.000 0.426 13 L N 3.892 125.125 121.223 0.017 0.000 2.333 13 L HA 0.523 4.941 4.340 0.130 0.000 0.280 13 L C -0.252 176.547 176.870 -0.118 0.000 1.004 13 L CA -0.742 54.050 54.840 -0.080 0.000 0.820 13 L CB 1.796 43.874 42.059 0.032 0.000 1.247 13 L HN 0.386 nan 8.230 nan 0.000 0.416 14 K N 3.001 123.206 120.400 -0.325 0.000 2.182 14 K HA 0.691 5.089 4.320 0.130 0.000 0.262 14 K C -1.573 174.799 176.600 -0.380 0.000 0.957 14 K CA -0.380 55.803 56.287 -0.174 0.000 0.842 14 K CB 1.244 33.664 32.500 -0.133 0.000 1.099 14 K HN 0.275 nan 8.250 nan 0.000 0.438 15 F N 1.852 121.922 119.950 0.200 0.000 2.551 15 F HA 0.473 5.078 4.527 0.130 0.000 0.316 15 F C 0.300 176.228 175.800 0.213 0.000 1.089 15 F CA -1.057 57.051 58.000 0.180 0.000 0.915 15 F CB 1.806 40.873 39.000 0.112 0.000 1.186 15 F HN 0.267 nan 8.300 nan 0.000 0.456 16 R N 1.714 122.369 120.500 0.258 0.000 2.438 16 R HA 0.617 5.036 4.340 0.130 0.000 0.287 16 R C -0.911 175.369 176.300 -0.033 0.000 1.077 16 R CA -0.524 55.512 56.100 -0.107 0.000 1.034 16 R CB 1.247 31.458 30.300 -0.148 0.000 0.993 16 R HN 0.556 nan 8.270 nan 0.000 0.459 17 V N 1.309 121.148 119.914 -0.125 0.000 2.876 17 V HA 0.475 4.673 4.120 0.130 0.000 0.312 17 V C 0.280 176.333 176.094 -0.068 0.000 1.085 17 V CA -0.922 61.350 62.300 -0.048 0.000 0.945 17 V CB 1.979 33.801 31.823 -0.002 0.000 1.017 17 V HN 0.978 nan 8.190 nan 0.000 0.428 18 M N 0.385 119.962 119.600 -0.039 0.000 2.268 18 M HA 0.530 5.088 4.480 0.130 0.000 0.355 18 M C -0.354 175.938 176.300 -0.012 0.000 0.938 18 M CA -0.136 55.149 55.300 -0.026 0.000 1.025 18 M CB 0.837 33.421 32.600 -0.026 0.000 1.773 18 M HN 0.872 nan 8.290 nan 0.000 0.613 19 D N 1.002 121.391 120.400 -0.019 0.000 2.803 19 D HA 0.288 5.006 4.640 0.130 0.000 0.218 19 D C -1.286 174.986 176.300 -0.048 0.000 1.245 19 D CA -0.535 53.455 54.000 -0.017 0.000 0.821 19 D CB 1.858 42.650 40.800 -0.014 0.000 1.626 19 D HN 0.329 nan 8.370 nan 0.000 0.487 20 L N 2.123 123.308 121.223 -0.064 0.000 3.110 20 L HA 0.164 4.582 4.340 0.130 0.000 0.266 20 L C 1.694 178.436 176.870 -0.213 0.000 1.257 20 L CA -0.175 54.542 54.840 -0.206 0.000 1.038 20 L CB 0.551 42.369 42.059 -0.402 0.000 1.395 20 L HN 0.435 nan 8.230 nan 0.000 0.566 21 T N -0.790 113.715 114.554 -0.081 0.000 2.643 21 T HA -0.178 4.250 4.350 0.130 0.000 0.264 21 T C 1.921 176.566 174.700 -0.092 0.000 1.045 21 T CA 2.305 64.382 62.100 -0.038 0.000 1.155 21 T CB -0.055 68.795 68.868 -0.030 0.000 0.863 21 T HN 0.316 nan 8.240 nan 0.000 0.420 22 T N 2.415 116.886 114.554 -0.138 0.000 2.708 22 T HA -0.004 4.424 4.350 0.130 0.000 0.266 22 T C 1.980 176.486 174.700 -0.323 0.000 1.037 22 T CA 1.014 62.990 62.100 -0.207 0.000 1.146 22 T CB -0.556 68.197 68.868 -0.191 0.000 0.865 22 T HN 0.211 nan 8.240 nan 0.000 0.435 23 L N 0.137 121.196 121.223 -0.274 0.000 2.012 23 L HA -0.209 4.209 4.340 0.130 0.000 0.210 23 L C 2.424 179.135 176.870 -0.264 0.000 1.073 23 L CA 1.873 56.565 54.840 -0.247 0.000 0.748 23 L CB -0.355 41.639 42.059 -0.108 0.000 0.891 23 L HN 0.426 nan 8.230 nan 0.000 0.431 24 H N -0.848 118.137 119.070 -0.141 0.000 2.353 24 H HA -0.161 4.473 4.556 0.130 0.000 0.300 24 H C 2.151 177.375 175.328 -0.173 0.000 1.090 24 H CA 1.557 57.524 56.048 -0.134 0.000 1.327 24 H CB 0.170 29.892 29.762 -0.068 0.000 1.383 24 H HN 0.470 nan 8.280 nan 0.000 0.508 25 E N 0.258 120.405 120.200 -0.089 0.000 2.106 25 E HA -0.160 4.269 4.350 0.130 0.000 0.192 25 E C 2.223 178.679 176.600 -0.240 0.000 0.984 25 E CA 0.621 56.937 56.400 -0.140 0.000 0.806 25 E CB 0.192 29.806 29.700 -0.143 0.000 0.750 25 E HN 0.442 nan 8.360 nan 0.000 0.458 26 Q N 0.315 119.842 119.800 -0.456 0.000 2.049 26 Q HA -0.093 4.325 4.340 0.130 0.000 0.198 26 Q C 2.471 178.216 176.000 -0.425 0.000 0.971 26 Q CA 0.828 56.208 55.803 -0.705 0.000 0.833 26 Q CB -0.205 27.500 28.738 -1.721 0.000 0.896 26 Q HN 0.348 nan 8.270 nan 0.000 0.434 27 L N 0.047 121.106 121.223 -0.273 0.000 1.997 27 L HA -0.246 4.172 4.340 0.130 0.000 0.216 27 L C 2.525 179.399 176.870 0.006 0.000 1.074 27 L CA 1.208 56.042 54.840 -0.010 0.000 0.763 27 L CB -0.861 41.127 42.059 -0.118 0.000 0.890 27 L HN 0.044 nan 8.230 nan 0.000 0.434 28 V N -0.064 119.830 119.914 -0.033 0.000 2.295 28 V HA -0.313 3.885 4.120 0.130 0.000 0.246 28 V C 2.720 178.805 176.094 -0.015 0.000 1.049 28 V CA 1.942 64.236 62.300 -0.009 0.000 1.024 28 V CB -0.900 30.910 31.823 -0.022 0.000 0.648 28 V HN 0.515 nan 8.190 nan 0.000 0.447 29 A N -0.920 121.865 122.820 -0.059 0.000 1.930 29 A HA -0.210 4.188 4.320 0.130 0.000 0.217 29 A C 2.054 179.629 177.584 -0.014 0.000 1.175 29 A CA 1.418 53.423 52.037 -0.053 0.000 0.627 29 A CB -0.338 18.600 19.000 -0.103 0.000 0.815 29 A HN 0.642 nan 8.150 nan 0.000 0.443 30 Q N -0.580 119.225 119.800 0.008 0.000 2.403 30 Q HA 0.070 4.488 4.340 0.130 0.000 0.203 30 Q C -0.595 175.474 176.000 0.115 0.000 0.932 30 Q CA 0.040 55.891 55.803 0.080 0.000 0.945 30 Q CB 0.130 28.956 28.738 0.146 0.000 1.045 30 Q HN 0.562 nan 8.270 nan 0.000 0.511 31 K N 0.417 120.871 120.400 0.089 0.000 3.156 31 K HA -0.185 4.213 4.320 0.130 0.000 0.266 31 K C -0.151 176.542 176.600 0.156 0.000 0.966 31 K CA 0.412 56.762 56.287 0.104 0.000 0.719 31 K CB -1.887 30.665 32.500 0.086 0.000 1.333 31 K HN 0.368 nan 8.250 nan 0.000 0.468 32 A N 0.993 123.929 122.820 0.194 0.000 2.609 32 A HA 0.023 4.422 4.320 0.130 0.000 0.232 32 A C 0.656 178.396 177.584 0.259 0.000 1.041 32 A CA 0.771 52.969 52.037 0.269 0.000 0.753 32 A CB 0.193 19.371 19.000 0.297 0.000 0.966 32 A HN 0.303 nan 8.150 nan 0.000 0.510 33 T N 2.295 117.001 114.554 0.254 0.000 2.749 33 T HA 0.445 4.873 4.350 0.130 0.000 0.295 33 T C 0.567 175.305 174.700 0.064 0.000 0.936 33 T CA 0.584 62.781 62.100 0.162 0.000 1.060 33 T CB 0.772 69.764 68.868 0.205 0.000 0.904 33 T HN 1.022 nan 8.240 nan 0.000 0.500 34 A N 4.199 127.031 122.820 0.020 0.000 2.671 34 A HA 0.330 4.728 4.320 0.130 0.000 0.306 34 A C 1.028 178.447 177.584 -0.274 0.000 1.473 34 A CA -0.546 51.364 52.037 -0.212 0.000 1.155 34 A CB -0.808 18.103 19.000 -0.149 0.000 1.123 34 A HN 0.998 nan 8.150 nan 0.000 0.545 35 F N 2.886 122.473 119.950 -0.604 0.000 2.075 35 F HA -0.013 4.590 4.527 0.126 0.000 0.297 35 F C 1.163 176.749 175.800 -0.357 0.000 1.113 35 F CA 2.212 59.866 58.000 -0.577 0.000 1.218 35 F CB 0.304 38.684 39.000 -1.034 0.000 0.984 35 F HN 0.448 nan 8.300 nan 0.000 0.472 36 T N 0.390 114.683 114.554 -0.434 0.000 2.942 36 T HA 0.456 4.885 4.350 0.130 0.000 0.327 36 T C -1.455 173.083 174.700 -0.271 0.000 1.360 36 T CA -0.764 61.115 62.100 -0.367 0.000 1.055 36 T CB 0.971 69.606 68.868 -0.389 0.000 1.261 36 T HN 0.034 nan 8.240 nan 0.000 0.485 37 L N 3.752 124.853 121.223 -0.205 0.000 2.346 37 L HA 0.559 4.978 4.340 0.130 0.000 0.274 37 L C 0.685 177.521 176.870 -0.056 0.000 1.007 37 L CA -0.930 53.822 54.840 -0.146 0.000 0.818 37 L CB 1.549 43.534 42.059 -0.122 0.000 1.284 37 L HN 0.974 nan 8.230 nan 0.000 0.424 38 N N 1.032 119.732 118.700 -0.000 0.000 2.721 38 N HA -0.224 4.594 4.740 0.130 0.000 0.249 38 N C -0.316 175.217 175.510 0.039 0.000 1.072 38 N CA 0.234 53.305 53.050 0.035 0.000 0.710 38 N CB -1.105 37.396 38.487 0.022 0.000 0.993 38 N HN 0.649 nan 8.380 nan 0.000 0.547 39 N N 0.809 119.531 118.700 0.036 0.000 2.520 39 N HA -0.011 4.807 4.740 0.130 0.000 0.273 39 N C -0.355 175.218 175.510 0.104 0.000 1.155 39 N CA -0.199 52.882 53.050 0.051 0.000 0.967 39 N CB 0.510 39.009 38.487 0.020 0.000 1.092 39 N HN 0.253 nan 8.380 nan 0.000 0.457 40 H N 2.048 121.139 119.070 0.034 0.000 2.767 40 H HA 0.041 4.676 4.556 0.132 0.000 0.316 40 H C -0.723 174.636 175.328 0.052 0.000 1.059 40 H CA 0.356 56.432 56.048 0.047 0.000 1.461 40 H CB 0.706 30.492 29.762 0.041 0.000 1.475 40 H HN 0.606 nan 8.280 nan 0.000 0.531 41 E N 5.295 125.227 120.200 -0.446 0.000 2.199 41 E HA 0.232 4.660 4.350 0.130 0.000 0.265 41 E C -1.378 174.983 176.600 -0.399 0.000 0.882 41 E CA -0.966 55.262 56.400 -0.286 0.000 0.759 41 E CB 1.204 30.858 29.700 -0.077 0.000 1.148 41 E HN 0.570 nan 8.360 nan 0.000 0.412 42 K N 4.191 124.433 120.400 -0.263 0.000 2.394 42 K HA 0.275 4.673 4.320 0.130 0.000 0.260 42 K C -1.441 175.141 176.600 -0.030 0.000 0.967 42 K CA -0.701 55.513 56.287 -0.122 0.000 0.855 42 K CB 1.020 33.490 32.500 -0.050 0.000 1.101 42 K HN 0.424 nan 8.250 nan 0.000 0.433 43 D N 5.089 125.504 120.400 0.026 0.000 2.414 43 D HA 0.269 4.987 4.640 0.130 0.000 0.232 43 D C -0.303 176.025 176.300 0.047 0.000 1.070 43 D CA -0.243 53.760 54.000 0.004 0.000 0.839 43 D CB 1.097 41.923 40.800 0.044 0.000 1.079 43 D HN 0.469 nan 8.370 nan 0.000 0.521 44 I N 3.040 123.585 120.570 -0.042 0.000 2.301 44 I HA 0.103 4.351 4.170 0.130 0.000 0.292 44 I C -0.256 175.763 176.117 -0.164 0.000 1.046 44 I CA -0.607 60.669 61.300 -0.040 0.000 1.282 44 I CB 0.218 38.200 38.000 -0.029 0.000 1.409 44 I HN 0.154 nan 8.210 nan 0.000 0.484 45 Y N 6.835 126.921 120.300 -0.357 0.000 2.365 45 Y HA 0.378 5.013 4.550 0.142 0.000 0.340 45 Y C 0.226 175.926 175.900 -0.334 0.000 1.016 45 Y CA -0.195 57.620 58.100 -0.474 0.000 1.196 45 Y CB 0.621 38.404 38.460 -1.128 0.000 1.167 45 Y HN 0.351 nan 8.280 nan 0.000 0.509 46 L N 3.944 125.120 121.223 -0.077 0.000 2.334 46 L HA 0.533 4.951 4.340 0.130 0.000 0.275 46 L C -0.437 176.480 176.870 0.079 0.000 1.036 46 L CA -0.577 54.266 54.840 0.004 0.000 0.807 46 L CB 1.615 43.676 42.059 0.002 0.000 1.231 46 L HN 0.588 nan 8.230 nan 0.000 0.438 47 D N 0.559 121.057 120.400 0.164 0.000 2.622 47 D HA 0.641 5.359 4.640 0.130 0.000 0.255 47 D C -1.581 174.865 176.300 0.243 0.000 1.246 47 D CA -0.285 53.858 54.000 0.238 0.000 0.795 47 D CB 2.540 43.447 40.800 0.178 0.000 1.369 47 D HN 0.558 nan 8.370 nan 0.000 0.425 48 A N 2.006 124.950 122.820 0.206 0.000 2.330 48 A HA 0.726 5.125 4.320 0.130 0.000 0.327 48 A C 0.572 178.186 177.584 0.050 0.000 1.155 48 A CA -0.039 52.016 52.037 0.029 0.000 0.803 48 A CB 1.084 19.980 19.000 -0.174 0.000 1.208 48 A HN 0.715 nan 8.150 nan 0.000 0.477 49 N N 0.414 119.138 118.700 0.040 0.000 1.243 49 N HA -0.209 4.609 4.740 0.130 0.000 0.121 49 N C 0.672 176.209 175.510 0.045 0.000 0.850 49 N CA 2.267 55.336 53.050 0.032 0.000 0.883 49 N CB -1.229 37.268 38.487 0.017 0.000 1.027 49 N HN 1.421 nan 8.380 nan 0.000 0.616 50 G N 0.100 108.923 108.800 0.039 0.000 3.401 50 G HA2 0.314 4.352 3.960 0.130 0.000 0.251 50 G HA3 0.314 4.352 3.960 0.130 0.000 0.251 50 G C -0.426 174.510 174.900 0.060 0.000 0.960 50 G CA 0.784 45.911 45.100 0.044 0.000 1.900 50 G HN 0.607 nan 8.290 nan 0.000 0.645 51 Q N -0.470 119.379 119.800 0.082 0.000 2.470 51 Q HA -0.190 4.228 4.340 0.130 0.000 0.290 51 Q C 0.712 176.770 176.000 0.098 0.000 1.353 51 Q CA 0.637 56.502 55.803 0.104 0.000 0.787 51 Q CB -0.989 27.809 28.738 0.099 0.000 1.158 51 Q HN 0.636 nan 8.270 nan 0.000 0.426 52 D N 0.104 120.563 120.400 0.098 0.000 2.104 52 D HA -0.139 4.579 4.640 0.130 0.000 0.194 52 D C 1.480 177.842 176.300 0.104 0.000 0.994 52 D CA 1.305 55.360 54.000 0.091 0.000 0.830 52 D CB 0.164 41.017 40.800 0.090 0.000 0.959 52 D HN 0.300 nan 8.370 nan 0.000 0.452 53 L N 0.952 122.258 121.223 0.138 0.000 1.970 53 L HA -0.099 4.319 4.340 0.130 0.000 0.212 53 L C 2.591 179.519 176.870 0.096 0.000 1.071 53 L CA 1.991 56.900 54.840 0.115 0.000 0.751 53 L CB -1.567 40.564 42.059 0.121 0.000 0.889 53 L HN 0.097 nan 8.230 nan 0.000 0.432 54 A N -0.765 122.126 122.820 0.118 0.000 1.948 54 A HA -0.253 4.145 4.320 0.130 0.000 0.220 54 A C 1.941 179.573 177.584 0.079 0.000 1.177 54 A CA 2.061 54.167 52.037 0.114 0.000 0.636 54 A CB -0.764 18.320 19.000 0.140 0.000 0.815 54 A HN 0.460 nan 8.150 nan 0.000 0.449 55 D N -0.649 119.794 120.400 0.072 0.000 2.350 55 D HA -0.057 4.661 4.640 0.130 0.000 0.216 55 D C 1.545 177.870 176.300 0.043 0.000 0.968 55 D CA 0.849 54.880 54.000 0.052 0.000 0.894 55 D CB -0.149 40.680 40.800 0.049 0.000 0.909 55 D HN 0.657 nan 8.370 nan 0.000 0.520 56 Q N -0.277 119.551 119.800 0.046 0.000 2.220 56 Q HA 0.129 4.548 4.340 0.130 0.000 0.205 56 Q C -0.235 175.780 176.000 0.025 0.000 0.865 56 Q CA -0.114 55.708 55.803 0.033 0.000 0.960 56 Q CB 0.412 29.170 28.738 0.033 0.000 1.097 56 Q HN 0.203 nan 8.270 nan 0.000 0.493 57 Q N -0.015 119.805 119.800 0.032 0.000 2.453 57 Q HA -0.212 4.207 4.340 0.130 0.000 0.294 57 Q C -0.730 175.285 176.000 0.024 0.000 1.295 57 Q CA 0.631 56.451 55.803 0.029 0.000 0.853 57 Q CB -1.897 26.850 28.738 0.015 0.000 1.193 57 Q HN 0.438 nan 8.270 nan 0.000 0.461 58 I N 0.158 120.748 120.570 0.034 0.000 2.433 58 I HA 0.342 4.591 4.170 0.130 0.000 0.292 58 I C 0.190 176.342 176.117 0.058 0.000 1.001 58 I CA -0.481 60.830 61.300 0.018 0.000 1.119 58 I CB 2.085 40.083 38.000 -0.003 0.000 1.289 58 I HN -0.060 nan 8.210 nan 0.000 0.438 59 S N 6.719 122.449 115.700 0.050 0.000 2.501 59 S HA 0.651 5.200 4.470 0.130 0.000 0.301 59 S C -0.637 173.940 174.600 -0.038 0.000 1.096 59 S CA -0.639 57.620 58.200 0.099 0.000 1.063 59 S CB 1.654 64.993 63.200 0.232 0.000 1.042 59 S HN 0.565 nan 8.310 nan 0.000 0.494 60 M N 3.932 123.494 119.600 -0.063 0.000 2.197 60 M HA 0.594 5.152 4.480 0.130 0.000 0.301 60 M C -2.018 174.160 176.300 -0.204 0.000 0.987 60 M CA -0.467 54.754 55.300 -0.131 0.000 0.921 60 M CB 1.003 33.536 32.600 -0.111 0.000 1.569 60 M HN 0.416 nan 8.290 nan 0.000 0.431 61 V N 5.829 125.608 119.914 -0.226 0.000 2.656 61 V HA 0.501 4.699 4.120 0.130 0.000 0.307 61 V C -0.696 175.346 176.094 -0.086 0.000 1.051 61 V CA -0.757 61.346 62.300 -0.328 0.000 0.893 61 V CB 2.173 33.658 31.823 -0.564 0.000 0.999 61 V HN 0.797 nan 8.190 nan 0.000 0.426 62 L N 4.838 126.009 121.223 -0.086 0.000 2.262 62 L HA 0.609 5.027 4.340 0.130 0.000 0.288 62 L C 0.177 177.021 176.870 -0.042 0.000 1.035 62 L CA -0.197 54.630 54.840 -0.021 0.000 0.820 62 L CB 0.928 42.971 42.059 -0.028 0.000 1.204 62 L HN 0.606 nan 8.230 nan 0.000 0.424 63 R N 3.321 123.812 120.500 -0.015 0.000 2.393 63 R HA 0.469 4.888 4.340 0.130 0.000 0.310 63 R C -0.869 175.440 176.300 0.015 0.000 0.968 63 R CA -0.449 55.643 56.100 -0.013 0.000 0.867 63 R CB 1.592 31.887 30.300 -0.007 0.000 1.124 63 R HN 0.601 nan 8.270 nan 0.000 0.450 64 E N 4.400 124.603 120.200 0.006 0.000 2.238 64 E HA 0.337 4.766 4.350 0.130 0.000 0.267 64 E C -1.154 175.448 176.600 0.003 0.000 0.887 64 E CA -0.743 55.669 56.400 0.019 0.000 0.769 64 E CB 1.717 31.432 29.700 0.025 0.000 1.187 64 E HN 0.488 nan 8.360 nan 0.000 0.416 65 M N 2.920 122.536 119.600 0.027 0.000 2.321 65 M HA 0.433 4.991 4.480 0.130 0.000 0.315 65 M C -0.996 175.324 176.300 0.034 0.000 1.052 65 M CA -0.812 54.502 55.300 0.022 0.000 0.936 65 M CB 1.847 34.474 32.600 0.044 0.000 1.639 65 M HN 0.321 nan 8.290 nan 0.000 0.433 66 N N 3.642 122.375 118.700 0.054 0.000 2.249 66 N HA 0.452 5.270 4.740 0.130 0.000 0.296 66 N C -2.233 173.309 175.510 0.055 0.000 1.051 66 N CA -1.061 52.024 53.050 0.059 0.000 0.815 66 N CB 2.762 41.306 38.487 0.094 0.000 1.487 66 N HN 0.349 nan 8.380 nan 0.000 0.475 67 P HA 0.011 nan 4.420 nan 0.000 0.255 67 P C 1.000 178.285 177.300 -0.026 0.000 1.248 67 P CA 0.380 63.479 63.100 -0.001 0.000 0.807 67 P CB 0.298 31.991 31.700 -0.011 0.000 1.150 68 S N 0.112 115.782 115.700 -0.050 0.000 2.420 68 S HA -0.056 4.492 4.470 0.130 0.000 0.237 68 S C 1.867 176.438 174.600 -0.049 0.000 1.023 68 S CA 1.278 59.423 58.200 -0.091 0.000 0.991 68 S CB -1.934 61.174 63.200 -0.154 0.000 0.792 68 S HN 0.316 nan 8.310 nan 0.000 0.488 69 G N 1.007 109.801 108.800 -0.010 0.000 2.179 69 G HA2 -0.262 3.776 3.960 0.130 0.000 0.257 69 G HA3 -0.262 3.776 3.960 0.130 0.000 0.257 69 G C 0.032 174.952 174.900 0.034 0.000 1.010 69 G CA 0.298 45.406 45.100 0.013 0.000 0.736 69 G HN 0.651 nan 8.290 nan 0.000 0.513 70 I N 0.253 120.852 120.570 0.048 0.000 2.618 70 I HA 0.231 4.479 4.170 0.130 0.000 0.284 70 I C 1.010 177.183 176.117 0.094 0.000 1.146 70 I CA 0.406 61.768 61.300 0.103 0.000 1.425 70 I CB 0.512 38.612 38.000 0.167 0.000 1.383 70 I HN 0.095 nan 8.210 nan 0.000 0.562 71 R N 7.185 127.744 120.500 0.098 0.000 2.483 71 R HA 0.663 5.081 4.340 0.130 0.000 0.303 71 R C -1.451 174.905 176.300 0.093 0.000 0.987 71 R CA -0.671 55.476 56.100 0.078 0.000 0.881 71 R CB 1.763 32.098 30.300 0.058 0.000 1.177 71 R HN 0.516 nan 8.270 nan 0.000 0.451 72 L N 2.063 123.338 121.223 0.086 0.000 2.401 72 L HA 0.523 4.941 4.340 0.130 0.000 0.266 72 L C -1.074 175.879 176.870 0.139 0.000 0.991 72 L CA -0.937 53.960 54.840 0.095 0.000 0.818 72 L CB 2.008 44.102 42.059 0.058 0.000 1.321 72 L HN 0.536 nan 8.230 nan 0.000 0.413 73 W N 5.327 126.586 121.300 -0.070 0.000 2.335 73 W HA 0.668 5.301 4.660 -0.043 0.000 0.307 73 W C -1.260 175.185 176.519 -0.124 0.000 1.117 73 W CA -0.990 56.294 57.345 -0.102 0.000 1.228 73 W CB 0.695 30.099 29.460 -0.094 0.000 1.240 73 W HN 0.210 nan 8.180 nan 0.000 0.468 74 I N 7.099 127.539 120.570 -0.216 0.000 2.465 74 I HA 0.298 4.546 4.170 0.130 0.000 0.291 74 I C -0.709 175.153 176.117 -0.425 0.000 1.014 74 I CA -1.289 59.804 61.300 -0.346 0.000 1.093 74 I CB 1.890 39.762 38.000 -0.214 0.000 1.267 74 I HN -0.043 nan 8.210 nan 0.000 0.431 75 V N 6.152 125.779 119.914 -0.478 0.000 2.357 75 V HA 0.372 4.570 4.120 0.130 0.000 0.284 75 V C -0.180 175.757 176.094 -0.263 0.000 1.018 75 V CA -0.745 61.339 62.300 -0.361 0.000 0.841 75 V CB 1.341 32.918 31.823 -0.409 0.000 0.991 75 V HN 0.627 nan 8.190 nan 0.000 0.437 76 K N 3.495 123.788 120.400 -0.179 0.000 2.235 76 K HA 0.763 5.162 4.320 0.130 0.000 0.266 76 K C 0.490 177.035 176.600 -0.092 0.000 0.980 76 K CA 0.229 56.440 56.287 -0.127 0.000 0.849 76 K CB 1.840 34.296 32.500 -0.073 0.000 1.098 76 K HN 1.069 nan 8.250 nan 0.000 0.445 77 G N 3.292 112.035 108.800 -0.095 0.000 2.627 77 G HA2 -0.168 3.870 3.960 0.130 0.000 0.214 77 G HA3 -0.168 3.870 3.960 0.130 0.000 0.214 77 G C -2.807 172.043 174.900 -0.083 0.000 1.331 77 G CA -1.335 43.724 45.100 -0.068 0.000 0.891 77 G HN 0.406 nan 8.290 nan 0.000 0.539 78 P HA 0.436 nan 4.420 nan 0.000 0.265 78 P C 1.068 178.357 177.300 -0.018 0.000 1.193 78 P CA 2.008 65.093 63.100 -0.025 0.000 0.765 78 P CB 0.640 32.331 31.700 -0.014 0.000 0.823 79 G N 2.391 111.184 108.800 -0.011 0.000 2.552 79 G HA2 -0.194 3.844 3.960 0.130 0.000 0.265 79 G HA3 -0.194 3.844 3.960 0.130 0.000 0.265 79 G C 1.074 175.965 174.900 -0.016 0.000 1.234 79 G CA 0.456 45.550 45.100 -0.010 0.000 0.944 79 G HN 0.611 nan 8.290 nan 0.000 0.568 80 A N -0.988 121.823 122.820 -0.014 0.000 1.891 80 A HA -0.128 4.270 4.320 0.130 0.000 0.221 80 A C 2.052 179.627 177.584 -0.014 0.000 1.394 80 A CA 3.304 55.331 52.037 -0.017 0.000 0.730 80 A CB -0.753 18.238 19.000 -0.015 0.000 0.845 80 A HN 1.183 nan 8.150 nan 0.000 0.471 81 E N -1.359 118.852 120.200 0.018 0.000 2.489 81 E HA 0.208 4.636 4.350 0.130 0.000 0.204 81 E C 1.159 177.792 176.600 0.055 0.000 1.006 81 E CA -0.197 56.229 56.400 0.044 0.000 0.936 81 E CB 0.295 30.040 29.700 0.075 0.000 1.002 81 E HN 0.479 nan 8.360 nan 0.000 0.488 85 A N 1.368 123.990 122.820 -0.330 0.000 2.539 85 A HA 0.843 5.242 4.320 0.130 0.000 0.296 85 A C -1.290 176.157 177.584 -0.228 0.000 1.073 85 A CA -0.576 51.284 52.037 -0.294 0.000 0.700 85 A CB 2.346 21.204 19.000 -0.237 0.000 1.296 85 A HN 0.252 nan 8.150 nan 0.000 0.405 86 S N 0.908 116.522 115.700 -0.142 0.000 2.571 86 S HA 0.412 4.960 4.470 0.130 0.000 0.284 86 S C -0.918 173.719 174.600 0.062 0.000 1.128 86 S CA -0.771 57.412 58.200 -0.028 0.000 0.970 86 S CB 0.637 63.856 63.200 0.031 0.000 1.039 86 S HN 0.692 nan 8.310 nan 0.000 0.485 87 N N 3.555 122.296 118.700 0.070 0.000 2.454 87 N HA 0.241 5.059 4.740 0.130 0.000 0.260 87 N C -0.135 175.439 175.510 0.107 0.000 1.218 87 N CA 0.549 53.660 53.050 0.103 0.000 0.904 87 N CB 0.363 38.920 38.487 0.117 0.000 1.065 87 N HN 0.693 nan 8.380 nan 0.000 0.462 88 I N -1.774 118.857 120.570 0.102 0.000 2.689 88 I HA 0.329 4.577 4.170 0.130 0.000 0.299 88 I C 1.268 177.415 176.117 0.051 0.000 1.059 88 I CA -0.853 60.493 61.300 0.077 0.000 1.055 88 I CB 2.151 40.193 38.000 0.071 0.000 1.243 88 I HN 0.499 nan 8.210 nan 0.000 0.425 89 E N 2.018 122.237 120.200 0.032 0.000 2.230 89 E HA -0.024 4.404 4.350 0.130 0.000 0.192 89 E C -0.410 176.198 176.600 0.013 0.000 0.987 89 E CA 0.489 56.904 56.400 0.025 0.000 0.841 89 E CB 0.339 30.051 29.700 0.020 0.000 0.783 89 E HN 0.710 nan 8.360 nan 0.000 0.481 90 D N 0.465 120.864 120.400 -0.002 0.000 2.386 90 D HA 0.122 4.841 4.640 0.130 0.000 0.247 90 D C 0.677 176.959 176.300 -0.029 0.000 1.336 90 D CA -0.466 53.526 54.000 -0.013 0.000 0.976 90 D CB 2.048 42.836 40.800 -0.020 0.000 1.257 90 D HN -0.111 nan 8.370 nan 0.000 0.570 91 V N 2.936 122.838 119.914 -0.019 0.000 2.295 91 V HA -0.234 3.965 4.120 0.130 0.000 0.246 91 V C 2.536 178.600 176.094 -0.049 0.000 1.049 91 V CA 2.461 64.742 62.300 -0.032 0.000 1.024 91 V CB -0.648 31.169 31.823 -0.010 0.000 0.648 91 V HN 0.714 nan 8.190 nan 0.000 0.447 92 S N -0.177 115.503 115.700 -0.032 0.000 2.382 92 S HA -0.307 4.241 4.470 0.130 0.000 0.228 92 S C 1.988 176.558 174.600 -0.050 0.000 1.027 92 S CA 1.918 60.098 58.200 -0.033 0.000 0.991 92 S CB -0.416 62.773 63.200 -0.017 0.000 0.823 92 S HN 0.583 nan 8.310 nan 0.000 0.469 93 K N 0.792 121.159 120.400 -0.055 0.000 1.985 93 K HA -0.021 4.377 4.320 0.130 0.000 0.210 93 K C 2.037 178.568 176.600 -0.115 0.000 1.047 93 K CA 1.769 58.013 56.287 -0.070 0.000 0.932 93 K CB -0.542 31.921 32.500 -0.063 0.000 0.716 93 K HN 0.294 nan 8.250 nan 0.000 0.439 94 V N 1.245 121.066 119.914 -0.154 0.000 2.407 94 V HA -0.260 3.938 4.120 0.130 0.000 0.248 94 V C 2.481 178.416 176.094 -0.265 0.000 1.055 94 V CA 1.991 64.126 62.300 -0.274 0.000 1.049 94 V CB -0.536 31.070 31.823 -0.362 0.000 0.662 94 V HN 0.477 nan 8.190 nan 0.000 0.455 95 Q N -0.170 119.525 119.800 -0.175 0.000 2.061 95 Q HA -0.249 4.170 4.340 0.130 0.000 0.204 95 Q C 2.504 178.447 176.000 -0.095 0.000 0.984 95 Q CA 2.181 57.909 55.803 -0.125 0.000 0.846 95 Q CB -0.253 28.443 28.738 -0.070 0.000 0.902 95 Q HN 0.606 nan 8.270 nan 0.000 0.421 96 S N -0.409 115.244 115.700 -0.078 0.000 2.368 96 S HA -0.169 4.379 4.470 0.130 0.000 0.225 96 S C 1.937 176.493 174.600 -0.074 0.000 1.030 96 S CA 1.502 59.669 58.200 -0.055 0.000 0.999 96 S CB -0.148 63.027 63.200 -0.041 0.000 0.844 96 S HN 0.433 nan 8.310 nan 0.000 0.459 97 M N 0.564 120.097 119.600 -0.112 0.000 2.117 97 M HA -0.022 4.536 4.480 0.130 0.000 0.262 97 M C 2.077 178.309 176.300 -0.113 0.000 1.065 97 M CA 1.340 56.568 55.300 -0.119 0.000 1.114 97 M CB -0.442 32.058 32.600 -0.166 0.000 1.361 97 M HN 0.316 nan 8.290 nan 0.000 0.408 98 L N -0.440 120.694 121.223 -0.148 0.000 2.131 98 L HA -0.161 4.258 4.340 0.130 0.000 0.210 98 L C 2.789 179.632 176.870 -0.046 0.000 1.092 98 L CA 0.982 55.781 54.840 -0.067 0.000 0.759 98 L CB -0.856 41.123 42.059 -0.134 0.000 0.903 98 L HN 0.305 nan 8.230 nan 0.000 0.435 99 A N -0.265 122.481 122.820 -0.123 0.000 1.873 99 A HA -0.192 4.206 4.320 0.130 0.000 0.215 99 A C 2.349 179.847 177.584 -0.143 0.000 1.186 99 A CA 2.222 54.124 52.037 -0.225 0.000 0.616 99 A CB -0.944 18.038 19.000 -0.030 0.000 0.823 99 A HN 0.366 nan 8.150 nan 0.000 0.442 100 T N 0.943 115.460 114.554 -0.061 0.000 2.778 100 T HA -0.138 4.290 4.350 0.130 0.000 0.269 100 T C 1.562 176.226 174.700 -0.059 0.000 1.050 100 T CA 1.536 63.613 62.100 -0.038 0.000 1.137 100 T CB -0.461 68.390 68.868 -0.029 0.000 0.860 100 T HN 0.409 nan 8.240 nan 0.000 0.468 101 L N 0.105 121.287 121.223 -0.068 0.000 2.551 101 L HA 0.187 4.605 4.340 0.130 0.000 0.228 101 L C 2.193 178.870 176.870 -0.322 0.000 1.153 101 L CA 0.686 55.475 54.840 -0.085 0.000 0.851 101 L CB -0.585 41.542 42.059 0.114 0.000 0.959 101 L HN 0.533 nan 8.230 nan 0.000 0.451 102 G N -1.380 107.194 108.800 -0.378 0.000 2.195 102 G HA2 -0.270 3.769 3.960 0.130 0.000 0.224 102 G HA3 -0.270 3.769 3.960 0.130 0.000 0.224 102 G C -0.035 174.412 174.900 -0.754 0.000 0.990 102 G CA -0.501 44.301 45.100 -0.496 0.000 0.639 102 G HN 0.281 nan 8.290 nan 0.000 0.514 103 Y N 2.402 122.464 120.300 -0.396 0.000 2.327 103 Y HA 0.718 5.352 4.550 0.140 0.000 0.336 103 Y C 0.881 176.424 175.900 -0.596 0.000 1.035 103 Y CA -0.583 57.310 58.100 -0.346 0.000 1.165 103 Y CB 0.863 39.230 38.460 -0.156 0.000 1.181 103 Y HN 0.205 nan 8.280 nan 0.000 0.494 104 H N 2.260 121.398 119.070 0.114 0.000 2.768 104 H HA 0.294 4.933 4.556 0.138 0.000 0.371 104 H C -2.713 172.638 175.328 0.038 0.000 1.151 104 H CA -2.545 53.533 56.048 0.050 0.000 1.165 104 H CB 2.014 31.786 29.762 0.017 0.000 1.722 104 H HN 0.365 nan 8.280 nan 0.000 0.543 105 P HA -0.016 nan 4.420 nan 0.000 0.261 105 P C 0.044 177.377 177.300 0.054 0.000 1.183 105 P CA 0.437 63.569 63.100 0.054 0.000 0.761 105 P CB 0.672 32.398 31.700 0.042 0.000 0.785 106 A N 4.088 126.907 122.820 -0.001 0.000 1.963 106 A HA 0.415 4.813 4.320 0.130 0.000 0.207 106 A C 0.328 177.985 177.584 0.122 0.000 1.243 106 A CA 0.980 53.051 52.037 0.057 0.000 0.728 106 A CB -0.270 18.785 19.000 0.093 0.000 0.895 106 A HN 0.586 nan 8.150 nan 0.000 0.467 107 F N -4.213 115.729 119.950 -0.014 0.000 2.858 107 F HA 0.626 5.236 4.527 0.139 0.000 0.319 107 F C -0.993 174.854 175.800 0.078 0.000 1.166 107 F CA -0.905 57.036 58.000 -0.099 0.000 0.899 107 F CB 0.661 39.412 39.000 -0.416 0.000 1.332 107 F HN -0.249 nan 8.300 nan 0.000 0.461 108 T N 2.136 116.866 114.554 0.294 0.000 2.863 108 T HA 0.729 5.157 4.350 0.130 0.000 0.285 108 T C -0.830 174.123 174.700 0.423 0.000 1.009 108 T CA -0.490 61.778 62.100 0.280 0.000 0.989 108 T CB 1.662 70.638 68.868 0.181 0.000 1.004 108 T HN 0.591 nan 8.240 nan 0.000 0.455 109 I N 2.786 123.601 120.570 0.409 0.000 2.406 109 I HA 0.371 4.620 4.170 0.130 0.000 0.290 109 I C -0.023 176.203 176.117 0.182 0.000 0.999 109 I CA -0.896 60.598 61.300 0.324 0.000 1.124 109 I CB 1.622 39.843 38.000 0.369 0.000 1.289 109 I HN 0.457 nan 8.210 nan 0.000 0.441 110 E N 6.878 127.152 120.200 0.124 0.000 2.202 110 E HA 0.536 4.964 4.350 0.130 0.000 0.272 110 E C -0.942 175.669 176.600 0.018 0.000 0.951 110 E CA -0.804 55.638 56.400 0.070 0.000 0.813 110 E CB 2.682 32.495 29.700 0.189 0.000 1.151 110 E HN 0.562 nan 8.360 nan 0.000 0.398 111 K N 0.507 120.897 120.400 -0.016 0.000 2.551 111 K HA 0.280 4.678 4.320 0.130 0.000 0.269 111 K C -0.871 175.780 176.600 0.085 0.000 0.949 111 K CA -0.893 55.399 56.287 0.008 0.000 0.849 111 K CB 1.959 34.406 32.500 -0.089 0.000 1.411 111 K HN 0.338 nan 8.250 nan 0.000 0.432 112 Q N 2.273 122.174 119.800 0.169 0.000 2.286 112 Q HA 0.208 4.626 4.340 0.130 0.000 0.257 112 Q C -1.128 174.960 176.000 0.147 0.000 0.941 112 Q CA -0.335 55.569 55.803 0.169 0.000 0.912 112 Q CB 1.034 29.886 28.738 0.190 0.000 1.192 112 Q HN 0.591 nan 8.270 nan 0.000 0.410 113 R N 1.587 122.158 120.500 0.120 0.000 2.621 113 R HA 0.446 4.864 4.340 0.130 0.000 0.284 113 R C -1.710 174.651 176.300 0.101 0.000 0.998 113 R CA -0.280 55.898 56.100 0.130 0.000 0.895 113 R CB 2.166 32.538 30.300 0.121 0.000 1.195 113 R HN 0.613 nan 8.270 nan 0.000 0.450 114 S N 4.128 119.902 115.700 0.123 0.000 2.482 114 S HA 0.608 5.156 4.470 0.130 0.000 0.303 114 S C -0.663 173.958 174.600 0.035 0.000 1.091 114 S CA -0.626 57.592 58.200 0.030 0.000 1.057 114 S CB 1.059 64.306 63.200 0.079 0.000 1.031 114 S HN 0.484 nan 8.310 nan 0.000 0.485 115 I N 3.191 123.678 120.570 -0.138 0.000 2.418 115 I HA 0.446 4.694 4.170 0.130 0.000 0.287 115 I C -1.427 174.459 176.117 -0.385 0.000 1.008 115 I CA -0.634 60.623 61.300 -0.072 0.000 1.104 115 I CB 1.230 39.276 38.000 0.076 0.000 1.264 115 I HN 0.602 nan 8.210 nan 0.000 0.438 116 Y N 5.072 125.321 120.300 -0.085 0.000 2.485 116 Y HA 0.598 5.227 4.550 0.132 0.000 0.345 116 Y C -0.622 175.228 175.900 -0.083 0.000 0.998 116 Y CA -0.898 57.114 58.100 -0.146 0.000 1.059 116 Y CB 1.882 40.390 38.460 0.081 0.000 1.234 116 Y HN 0.291 nan 8.280 nan 0.000 0.461 117 F N 1.375 121.448 119.950 0.204 0.000 2.444 117 F HA 0.620 5.224 4.527 0.128 0.000 0.342 117 F C -0.612 175.312 175.800 0.207 0.000 1.121 117 F CA -1.324 56.734 58.000 0.095 0.000 0.997 117 F CB 1.536 40.511 39.000 -0.042 0.000 1.130 117 F HN 0.036 nan 8.300 nan 0.000 0.454 118 V N 3.616 123.784 119.914 0.423 0.000 2.289 118 V HA 0.573 4.771 4.120 0.130 0.000 0.272 118 V C 0.562 176.877 176.094 0.368 0.000 1.026 118 V CA -0.133 62.409 62.300 0.404 0.000 0.807 118 V CB 0.295 32.445 31.823 0.544 0.000 1.044 118 V HN 1.147 nan 8.190 nan 0.000 0.443 119 G N 5.468 114.437 108.800 0.282 0.000 2.556 119 G HA2 -0.332 3.706 3.960 0.130 0.000 0.283 119 G HA3 -0.332 3.706 3.960 0.130 0.000 0.283 119 G C 0.837 175.804 174.900 0.111 0.000 1.177 119 G CA 0.636 45.856 45.100 0.200 0.000 0.978 119 G HN 0.896 nan 8.290 nan 0.000 0.554 120 K N 0.046 120.442 120.400 -0.006 0.000 2.486 120 K HA 0.318 4.716 4.320 0.130 0.000 0.194 120 K C 0.474 176.943 176.600 -0.218 0.000 1.033 120 K CA 0.430 56.618 56.287 -0.165 0.000 1.004 120 K CB 0.046 32.358 32.500 -0.315 0.000 0.798 120 K HN 0.243 nan 8.250 nan 0.000 0.495 121 F N 2.545 122.444 119.950 -0.086 0.000 2.438 121 F HA 0.201 4.807 4.527 0.132 0.000 0.356 121 F C 0.604 176.471 175.800 0.112 0.000 1.099 121 F CA -0.575 57.285 58.000 -0.233 0.000 1.185 121 F CB 0.575 39.002 39.000 -0.955 0.000 1.115 121 F HN 0.002 nan 8.300 nan 0.000 0.526 122 H N 4.474 123.600 119.070 0.093 0.000 2.488 122 H HA 0.486 5.119 4.556 0.128 0.000 0.322 122 H C -0.772 174.680 175.328 0.207 0.000 1.078 122 H CA -0.838 55.364 56.048 0.257 0.000 1.260 122 H CB 1.657 31.549 29.762 0.217 0.000 1.425 122 H HN 0.387 nan 8.280 nan 0.000 0.471 123 I N 2.824 123.609 120.570 0.360 0.000 2.406 123 I HA 0.164 4.412 4.170 0.130 0.000 0.290 123 I C -0.028 176.313 176.117 0.373 0.000 0.999 123 I CA -0.113 61.367 61.300 0.299 0.000 1.124 123 I CB 1.956 40.097 38.000 0.234 0.000 1.289 123 I HN 0.488 nan 8.210 nan 0.000 0.441 124 T N 5.351 120.101 114.554 0.326 0.000 2.848 124 T HA 0.633 5.062 4.350 0.130 0.000 0.285 124 T C -0.624 174.273 174.700 0.328 0.000 0.995 124 T CA -0.565 61.729 62.100 0.324 0.000 0.970 124 T CB 1.780 70.820 68.868 0.287 0.000 0.976 124 T HN 0.163 nan 8.240 nan 0.000 0.441 125 V N 3.578 123.694 119.914 0.336 0.000 2.444 125 V HA 0.526 4.725 4.120 0.130 0.000 0.294 125 V C -0.843 175.428 176.094 0.295 0.000 1.022 125 V CA -0.837 61.656 62.300 0.320 0.000 0.850 125 V CB 1.822 33.845 31.823 0.333 0.000 0.992 125 V HN 0.822 nan 8.190 nan 0.000 0.426 126 D N 1.766 122.362 120.400 0.326 0.000 2.619 126 D HA 0.464 5.182 4.640 0.130 0.000 0.241 126 D C -1.050 175.450 176.300 0.333 0.000 1.087 126 D CA -0.360 53.823 54.000 0.305 0.000 0.851 126 D CB 2.281 43.281 40.800 0.332 0.000 1.474 126 D HN 0.765 nan 8.370 nan 0.000 0.478 127 H N 1.189 120.359 119.070 0.166 0.000 2.547 127 H HA 0.608 5.242 4.556 0.130 0.000 0.342 127 H C -1.556 173.825 175.328 0.089 0.000 1.048 127 H CA -0.589 55.546 56.048 0.145 0.000 1.204 127 H CB 0.696 30.523 29.762 0.109 0.000 1.493 127 H HN 0.098 nan 8.280 nan 0.000 0.511 128 L N 4.476 125.452 121.223 -0.411 0.000 2.362 128 L HA 0.307 4.725 4.340 0.130 0.000 0.275 128 L C 1.390 178.017 176.870 -0.404 0.000 0.998 128 L CA -0.389 54.265 54.840 -0.310 0.000 0.820 128 L CB 2.062 43.959 42.059 -0.270 0.000 1.270 128 L HN 0.832 nan 8.230 nan 0.000 0.415 129 T N 1.543 115.998 114.554 -0.165 0.000 2.570 129 T HA -0.209 4.219 4.350 0.130 0.000 0.266 129 T C 1.666 176.338 174.700 -0.046 0.000 1.071 129 T CA 2.243 64.325 62.100 -0.030 0.000 1.172 129 T CB -0.402 68.504 68.868 0.062 0.000 0.864 129 T HN 0.916 nan 8.240 nan 0.000 0.421 130 G N 0.944 109.723 108.800 -0.036 0.000 2.433 130 G HA2 -0.096 3.942 3.960 0.130 0.000 0.216 130 G HA3 -0.096 3.942 3.960 0.130 0.000 0.216 130 G C 1.559 176.455 174.900 -0.007 0.000 1.186 130 G CA 0.655 45.743 45.100 -0.020 0.000 0.779 130 G HN 0.460 nan 8.290 nan 0.000 0.543 131 L N 0.168 121.397 121.223 0.011 0.000 2.044 131 L HA 0.290 4.708 4.340 0.130 0.000 0.205 131 L C 1.772 178.730 176.870 0.148 0.000 1.075 131 L CA 0.837 55.770 54.840 0.155 0.000 0.747 131 L CB -0.790 41.438 42.059 0.281 0.000 0.903 131 L HN 0.582 nan 8.230 nan 0.000 0.435 132 G N -0.680 108.131 108.800 0.018 0.000 2.297 132 G HA2 -0.125 3.913 3.960 0.130 0.000 0.209 132 G HA3 -0.125 3.913 3.960 0.130 0.000 0.209 132 G C -1.682 173.147 174.900 -0.118 0.000 1.267 132 G CA -0.592 44.444 45.100 -0.107 0.000 1.127 132 G HN 0.064 nan 8.290 nan 0.000 0.498 133 D N 0.332 120.594 120.400 -0.230 0.000 2.185 133 D HA 0.743 5.461 4.640 0.130 0.000 0.247 133 D C -0.747 175.313 176.300 -0.400 0.000 1.027 133 D CA 0.283 54.234 54.000 -0.081 0.000 0.861 133 D CB 1.551 42.381 40.800 0.050 0.000 1.202 133 D HN 0.238 nan 8.370 nan 0.000 0.453 134 F N 0.252 120.313 119.950 0.185 0.000 2.613 134 F HA 0.646 5.253 4.527 0.133 0.000 0.314 134 F C -0.084 175.856 175.800 0.233 0.000 1.075 134 F CA -1.044 57.091 58.000 0.225 0.000 0.945 134 F CB 1.869 41.048 39.000 0.298 0.000 1.310 134 F HN 0.299 nan 8.300 nan 0.000 0.467 135 A N 1.259 124.344 122.820 0.442 0.000 2.393 135 A HA 0.833 5.231 4.320 0.130 0.000 0.306 135 A C -1.381 176.449 177.584 0.411 0.000 1.050 135 A CA -0.659 51.596 52.037 0.362 0.000 0.724 135 A CB 1.288 20.442 19.000 0.257 0.000 1.248 135 A HN 0.778 nan 8.150 nan 0.000 0.424 136 E N 1.729 122.129 120.200 0.334 0.000 2.248 136 E HA 0.529 4.957 4.350 0.130 0.000 0.267 136 E C -1.106 175.650 176.600 0.260 0.000 0.877 136 E CA -0.681 55.891 56.400 0.287 0.000 0.759 136 E CB 2.251 32.068 29.700 0.194 0.000 1.182 136 E HN 0.478 nan 8.360 nan 0.000 0.418 137 I N 2.130 122.859 120.570 0.264 0.000 2.339 137 I HA 0.609 4.857 4.170 0.130 0.000 0.290 137 I C -0.161 176.047 176.117 0.151 0.000 0.994 137 I CA -0.600 60.822 61.300 0.202 0.000 1.191 137 I CB 0.741 38.880 38.000 0.232 0.000 1.343 137 I HN 0.566 nan 8.210 nan 0.000 0.458 138 A N 7.592 130.478 122.820 0.110 0.000 2.454 138 A HA 0.927 5.325 4.320 0.130 0.000 0.302 138 A C -0.815 176.701 177.584 -0.113 0.000 1.079 138 A CA -0.552 51.489 52.037 0.006 0.000 0.731 138 A CB 1.831 20.821 19.000 -0.017 0.000 1.299 138 A HN 0.604 nan 8.150 nan 0.000 0.413 139 I N 2.108 122.558 120.570 -0.200 0.000 2.498 139 I HA 0.405 4.653 4.170 0.130 0.000 0.290 139 I C -0.078 175.859 176.117 -0.300 0.000 1.032 139 I CA -0.459 60.636 61.300 -0.342 0.000 1.073 139 I CB 2.043 39.801 38.000 -0.404 0.000 1.251 139 I HN 0.740 nan 8.210 nan 0.000 0.426 140 M N 3.530 122.907 119.600 -0.371 0.000 2.444 140 M HA 0.720 5.278 4.480 0.130 0.000 0.319 140 M C -0.298 175.882 176.300 -0.201 0.000 1.183 140 M CA -0.387 54.749 55.300 -0.273 0.000 1.032 140 M CB 1.820 34.223 32.600 -0.328 0.000 1.569 140 M HN 0.560 nan 8.290 nan 0.000 0.468 141 T N -0.630 113.857 114.554 -0.113 0.000 2.885 141 T HA 0.216 4.644 4.350 0.130 0.000 0.322 141 T C -0.742 173.980 174.700 0.037 0.000 1.387 141 T CA -0.599 61.462 62.100 -0.065 0.000 1.041 141 T CB 1.471 70.291 68.868 -0.080 0.000 1.287 141 T HN 0.887 nan 8.240 nan 0.000 0.491 142 D N 1.400 121.809 120.400 0.014 0.000 2.349 142 D HA 0.124 4.842 4.640 0.130 0.000 0.214 142 D C 0.082 176.434 176.300 0.087 0.000 1.063 142 D CA -0.063 53.976 54.000 0.065 0.000 0.847 142 D CB 0.300 41.095 40.800 -0.007 0.000 0.933 142 D HN 0.404 nan 8.370 nan 0.000 0.513 143 D N 0.490 120.888 120.400 -0.003 0.000 2.477 143 D HA 0.406 5.125 4.640 0.130 0.000 0.239 143 D C 1.213 177.335 176.300 -0.296 0.000 1.102 143 D CA -0.552 53.385 54.000 -0.105 0.000 0.901 143 D CB 1.204 41.950 40.800 -0.090 0.000 1.026 143 D HN -0.003 nan 8.370 nan 0.000 0.515 144 A N 2.577 125.099 122.820 -0.497 0.000 1.997 144 A HA -0.229 4.169 4.320 0.130 0.000 0.221 144 A C 2.040 179.377 177.584 -0.412 0.000 1.172 144 A CA 2.388 53.949 52.037 -0.795 0.000 0.645 144 A CB -0.821 17.822 19.000 -0.596 0.000 0.813 144 A HN 0.605 nan 8.150 nan 0.000 0.454 145 T N -1.183 113.224 114.554 -0.244 0.000 3.072 145 T HA -0.048 4.381 4.350 0.130 0.000 0.266 145 T C 1.129 175.746 174.700 -0.138 0.000 1.127 145 T CA 1.187 63.192 62.100 -0.158 0.000 1.107 145 T CB -0.363 68.443 68.868 -0.103 0.000 0.910 145 T HN 0.808 nan 8.240 nan 0.000 0.513 146 E N 0.267 120.373 120.200 -0.156 0.000 2.451 146 E HA 0.207 4.636 4.350 0.130 0.000 0.194 146 E C 1.194 177.723 176.600 -0.118 0.000 1.027 146 E CA -0.477 55.853 56.400 -0.117 0.000 0.914 146 E CB -0.079 29.562 29.700 -0.100 0.000 1.054 146 E HN 0.190 nan 8.360 nan 0.000 0.461 147 L N 1.939 123.073 121.223 -0.148 0.000 2.012 147 L HA -0.170 4.248 4.340 0.130 0.000 0.210 147 L C 1.760 178.584 176.870 -0.077 0.000 1.073 147 L CA 1.776 56.538 54.840 -0.129 0.000 0.748 147 L CB -0.750 41.215 42.059 -0.156 0.000 0.891 147 L HN 0.245 nan 8.230 nan 0.000 0.431 148 D N -0.750 119.612 120.400 -0.064 0.000 2.117 148 D HA -0.197 4.522 4.640 0.130 0.000 0.198 148 D C 2.169 178.457 176.300 -0.021 0.000 0.982 148 D CA 0.935 54.913 54.000 -0.036 0.000 0.828 148 D CB 0.044 40.824 40.800 -0.033 0.000 0.967 148 D HN 0.321 nan 8.370 nan 0.000 0.464 149 K N 0.871 121.253 120.400 -0.029 0.000 2.057 149 K HA -0.089 4.309 4.320 0.130 0.000 0.207 149 K C 2.245 178.841 176.600 -0.006 0.000 1.049 149 K CA 0.713 56.992 56.287 -0.014 0.000 0.931 149 K CB -0.100 32.386 32.500 -0.024 0.000 0.714 149 K HN 0.094 nan 8.250 nan 0.000 0.440 150 L N 0.784 121.987 121.223 -0.033 0.000 2.141 150 L HA -0.155 4.263 4.340 0.130 0.000 0.209 150 L C 2.319 179.192 176.870 0.005 0.000 1.094 150 L CA 1.187 56.005 54.840 -0.037 0.000 0.763 150 L CB -0.363 41.642 42.059 -0.089 0.000 0.908 150 L HN 0.203 nan 8.230 nan 0.000 0.437 151 K N 0.463 120.866 120.400 0.004 0.000 2.032 151 K HA -0.177 4.221 4.320 0.130 0.000 0.209 151 K C 2.284 178.927 176.600 0.071 0.000 1.048 151 K CA 1.547 57.853 56.287 0.032 0.000 0.927 151 K CB -0.303 32.204 32.500 0.011 0.000 0.712 151 K HN 0.277 nan 8.250 nan 0.000 0.441 152 A N 1.837 124.695 122.820 0.062 0.000 1.877 152 A HA -0.218 4.181 4.320 0.130 0.000 0.216 152 A C 1.964 179.625 177.584 0.129 0.000 1.186 152 A CA 1.541 53.627 52.037 0.082 0.000 0.620 152 A CB -0.441 18.595 19.000 0.059 0.000 0.822 152 A HN 0.311 nan 8.150 nan 0.000 0.443 153 E N -0.719 119.569 120.200 0.147 0.000 2.070 153 E HA -0.236 4.193 4.350 0.130 0.000 0.197 153 E C 2.114 178.942 176.600 0.380 0.000 1.004 153 E CA 1.463 58.018 56.400 0.258 0.000 0.805 153 E CB -0.454 29.382 29.700 0.227 0.000 0.744 153 E HN 0.683 nan 8.360 nan 0.000 0.451 154 C N 0.447 119.933 119.300 0.309 0.000 2.429 154 C HA -0.099 4.439 4.460 0.130 0.000 0.277 154 C C 2.706 177.864 174.990 0.280 0.000 1.262 154 C CA 0.792 60.003 59.018 0.322 0.000 1.733 154 C CB -0.811 27.051 27.740 0.204 0.000 2.010 154 C HN 0.362 nan 8.230 nan 0.000 0.483 155 R N 1.638 122.271 120.500 0.221 0.000 2.073 155 R HA -0.117 4.301 4.340 0.130 0.000 0.234 155 R C 1.942 178.339 176.300 0.161 0.000 1.134 155 R CA 2.094 58.316 56.100 0.202 0.000 0.952 155 R CB -1.034 29.356 30.300 0.150 0.000 0.850 155 R HN 0.545 nan 8.270 nan 0.000 0.433 156 D N -0.679 119.811 120.400 0.150 0.000 2.087 156 D HA -0.224 4.495 4.640 0.130 0.000 0.192 156 D C 1.770 178.117 176.300 0.079 0.000 0.993 156 D CA 1.491 55.555 54.000 0.107 0.000 0.828 156 D CB -0.297 40.573 40.800 0.118 0.000 0.968 156 D HN 0.243 nan 8.370 nan 0.000 0.448 157 F N 1.475 121.368 119.950 -0.094 0.000 2.063 157 F HA -0.283 4.324 4.527 0.133 0.000 0.298 157 F C 2.392 178.105 175.800 -0.146 0.000 1.109 157 F CA 2.306 60.149 58.000 -0.262 0.000 1.212 157 F CB -0.504 38.079 39.000 -0.696 0.000 0.973 157 F HN 0.040 nan 8.300 nan 0.000 0.480 158 A N 0.028 122.922 122.820 0.124 0.000 1.883 158 A HA -0.294 4.105 4.320 0.130 0.000 0.217 158 A C 1.975 179.495 177.584 -0.108 0.000 1.186 158 A CA 2.315 54.342 52.037 -0.018 0.000 0.624 158 A CB -1.319 17.713 19.000 0.053 0.000 0.822 158 A HN 0.614 nan 8.150 nan 0.000 0.444 159 N N -0.694 117.976 118.700 -0.050 0.000 2.104 159 N HA -0.152 4.666 4.740 0.130 0.000 0.190 159 N C 1.876 177.341 175.510 -0.075 0.000 1.024 159 N CA 1.997 55.010 53.050 -0.061 0.000 0.853 159 N CB -0.313 38.166 38.487 -0.014 0.000 1.008 159 N HN 0.716 nan 8.380 nan 0.000 0.424 160 T N -2.023 112.482 114.554 -0.081 0.000 2.962 160 T HA -0.089 4.339 4.350 0.130 0.000 0.270 160 T C 1.190 175.800 174.700 -0.150 0.000 1.088 160 T CA 0.898 62.922 62.100 -0.127 0.000 1.127 160 T CB -0.475 68.285 68.868 -0.181 0.000 0.883 160 T HN 0.182 nan 8.240 nan 0.000 0.493 161 F N 1.427 121.164 119.950 -0.354 0.000 2.732 161 F HA 0.424 5.030 4.527 0.132 0.000 0.303 161 F C 1.844 177.492 175.800 -0.255 0.000 1.110 161 F CA -0.096 57.715 58.000 -0.316 0.000 1.355 161 F CB 0.054 38.867 39.000 -0.312 0.000 1.081 161 F HN 0.394 nan 8.300 nan 0.000 0.565 162 G N 1.309 110.041 108.800 -0.114 0.000 2.160 162 G HA2 -0.313 3.725 3.960 0.130 0.000 0.251 162 G HA3 -0.313 3.725 3.960 0.130 0.000 0.251 162 G C -0.073 174.718 174.900 -0.182 0.000 1.008 162 G CA -0.207 44.812 45.100 -0.134 0.000 0.724 162 G HN 0.302 nan 8.290 nan 0.000 0.514 163 L N 0.486 121.528 121.223 -0.302 0.000 2.272 163 L HA 0.485 4.904 4.340 0.130 0.000 0.284 163 L C 0.602 177.122 176.870 -0.584 0.000 1.045 163 L CA -0.502 53.957 54.840 -0.636 0.000 0.842 163 L CB 1.237 42.589 42.059 -1.179 0.000 1.224 163 L HN 0.205 nan 8.230 nan 0.000 0.430 164 Q N 1.004 120.675 119.800 -0.215 0.000 2.205 164 Q HA 0.261 4.679 4.340 0.130 0.000 0.249 164 Q C 0.977 177.124 176.000 0.244 0.000 0.948 164 Q CA -0.627 55.184 55.803 0.013 0.000 0.895 164 Q CB 2.690 31.437 28.738 0.015 0.000 1.249 164 Q HN 0.429 nan 8.270 nan 0.000 0.458 165 V N 1.302 121.350 119.914 0.224 0.000 2.490 165 V HA -0.269 3.929 4.120 0.130 0.000 0.250 165 V C 1.459 177.658 176.094 0.175 0.000 1.061 165 V CA 2.158 64.603 62.300 0.242 0.000 1.064 165 V CB -0.501 31.409 31.823 0.144 0.000 0.670 165 V HN 0.885 nan 8.190 nan 0.000 0.461 166 D N 0.238 120.717 120.400 0.131 0.000 2.191 166 D HA -0.271 4.448 4.640 0.130 0.000 0.195 166 D C 2.087 178.457 176.300 0.116 0.000 1.003 166 D CA 1.771 55.829 54.000 0.097 0.000 0.867 166 D CB -0.029 40.813 40.800 0.070 0.000 0.926 166 D HN 0.593 nan 8.370 nan 0.000 0.450 167 Q N -0.760 119.157 119.800 0.195 0.000 2.319 167 Q HA 0.105 4.523 4.340 0.130 0.000 0.202 167 Q C 0.143 176.293 176.000 0.250 0.000 0.896 167 Q CA -0.224 55.711 55.803 0.220 0.000 0.942 167 Q CB 0.468 29.359 28.738 0.255 0.000 1.083 167 Q HN 0.366 nan 8.270 nan 0.000 0.510 168 Q N 1.827 121.729 119.800 0.170 0.000 2.330 168 Q HA -0.037 4.381 4.340 0.130 0.000 0.279 168 Q C -0.654 175.302 176.000 -0.074 0.000 1.024 168 Q CA 0.340 56.059 55.803 -0.140 0.000 0.900 168 Q CB 0.593 29.186 28.738 -0.241 0.000 1.221 168 Q HN -0.106 nan 8.270 nan 0.000 0.396 169 E N 6.176 126.314 120.200 -0.103 0.000 2.346 169 E HA 0.248 4.676 4.350 0.130 0.000 0.239 169 E C -2.215 174.315 176.600 -0.116 0.000 0.943 169 E CA -2.241 54.147 56.400 -0.019 0.000 0.751 169 E CB 1.127 30.924 29.700 0.162 0.000 1.241 169 E HN 0.426 nan 8.360 nan 0.000 0.423 170 P HA -0.021 nan 4.420 nan 0.000 0.231 170 P C -0.130 177.089 177.300 -0.135 0.000 1.168 170 P CA 0.174 63.193 63.100 -0.135 0.000 0.779 170 P CB 0.354 31.992 31.700 -0.103 0.000 0.844 171 R N 1.266 121.695 120.500 -0.118 0.000 2.570 171 R HA 0.184 4.602 4.340 0.130 0.000 0.277 171 R C 1.087 177.254 176.300 -0.223 0.000 1.039 171 R CA 0.029 56.050 56.100 -0.131 0.000 1.065 171 R CB 0.207 30.451 30.300 -0.093 0.000 0.964 171 R HN 0.221 nan 8.270 nan 0.000 0.428 172 S N 1.841 117.421 115.700 -0.199 0.000 2.608 172 S HA 0.006 4.555 4.470 0.130 0.000 0.261 172 S C 1.003 175.447 174.600 -0.259 0.000 1.314 172 S CA -0.473 57.569 58.200 -0.263 0.000 0.992 172 S CB 0.359 63.491 63.200 -0.113 0.000 0.935 172 S HN 0.599 nan 8.310 nan 0.000 0.564 173 Y N 1.286 121.514 120.300 -0.120 0.000 2.181 173 Y HA -0.192 4.435 4.550 0.128 0.000 0.288 173 Y C 2.935 178.741 175.900 -0.157 0.000 1.146 173 Y CA 1.528 59.533 58.100 -0.158 0.000 1.164 173 Y CB -0.343 38.056 38.460 -0.101 0.000 0.982 173 Y HN 0.735 nan 8.280 nan 0.000 0.515 174 R N 0.793 121.318 120.500 0.043 0.000 2.083 174 R HA -0.230 4.188 4.340 0.130 0.000 0.237 174 R C 1.851 178.058 176.300 -0.154 0.000 1.137 174 R CA 1.990 58.036 56.100 -0.091 0.000 0.951 174 R CB -0.851 29.424 30.300 -0.041 0.000 0.851 174 R HN 0.388 nan 8.270 nan 0.000 0.434 175 Q N 0.922 120.664 119.800 -0.096 0.000 2.061 175 Q HA -0.093 4.325 4.340 0.130 0.000 0.204 175 Q C 2.362 178.285 176.000 -0.127 0.000 0.984 175 Q CA 1.886 57.629 55.803 -0.101 0.000 0.846 175 Q CB -0.209 28.483 28.738 -0.076 0.000 0.902 175 Q HN 0.409 nan 8.270 nan 0.000 0.421 176 L N 0.087 121.238 121.223 -0.119 0.000 2.131 176 L HA -0.182 4.237 4.340 0.130 0.000 0.210 176 L C 2.093 178.852 176.870 -0.184 0.000 1.092 176 L CA 0.838 55.616 54.840 -0.103 0.000 0.759 176 L CB -0.285 41.751 42.059 -0.039 0.000 0.903 176 L HN 0.221 nan 8.230 nan 0.000 0.435 177 L N -0.628 120.403 121.223 -0.319 0.000 2.418 177 L HA 0.124 4.542 4.340 0.130 0.000 0.218 177 L C 1.504 177.939 176.870 -0.726 0.000 1.125 177 L CA 0.657 55.132 54.840 -0.607 0.000 0.835 177 L CB -0.382 41.124 42.059 -0.922 0.000 0.953 177 L HN 0.460 nan 8.230 nan 0.000 0.454 178 G N -0.848 107.678 108.800 -0.456 0.000 2.132 178 G HA2 -0.253 3.786 3.960 0.130 0.000 0.234 178 G HA3 -0.253 3.786 3.960 0.130 0.000 0.234 178 G C 0.071 174.894 174.900 -0.129 0.000 0.989 178 G CA -0.350 44.595 45.100 -0.258 0.000 0.676 178 G HN 0.064 nan 8.290 nan 0.000 0.522 179 F N 0.000 119.719 119.950 -0.386 0.000 2.286 179 F HA 0.000 4.605 4.527 0.129 0.000 0.279 179 F CA 0.000 57.593 58.000 -0.679 0.000 1.383 179 F CB 0.000 38.057 39.000 -1.572 0.000 1.145 179 F HN 0.000 nan 8.300 nan 0.000 0.574