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 2pfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDIEAYFERI GYKNSRNKLD LETLTDILEH QIRAVPFENL NMHCGQAMEL DATA SEQUENCE GLEAIFDHIV RRNRGGWCLQ VNQLLYWALT TIGFQTTMLG GYFYIPPVNK DATA SEQUENCE YSTGMVHLLL QVTIDGRNYI VDAGSGSSSQ MWQPLELISG KDQPQVPCIF DATA SEQUENCE CLTEERGIWY LDQIRREQYI TNKEFLNSHL LPKKKHQKIY LFTLEPRTIE DATA SEQUENCE DFESMNTYLQ TSPTSSFITT SFCSLQTPEG VYCLVGFILT YRKFNYKDNT DATA SEQUENCE DLVEFKTLTE EEVEEVLKNI FKISLGRNLV PKPGDGSLTI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.699 174.600 0.164 0.000 1.055 1 S CA 0.000 58.262 58.200 0.103 0.000 1.107 1 S CB 0.000 63.257 63.200 0.095 0.000 0.593 2 D N 0.940 121.435 120.400 0.159 0.000 2.123 2 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 2 D C 1.729 178.354 176.300 0.540 0.000 0.992 2 D CA 1.427 55.583 54.000 0.259 0.000 0.833 2 D CB -0.237 40.506 40.800 -0.095 0.000 0.954 2 D HN 0.497 nan 8.370 nan 0.000 0.455 3 I N 1.322 122.112 120.570 0.367 0.000 2.286 3 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 3 I C 2.053 178.239 176.117 0.114 0.000 1.115 3 I CA 1.283 62.652 61.300 0.115 0.000 1.392 3 I CB -0.200 37.696 38.000 -0.174 0.000 1.065 3 I HN -0.187 nan 8.210 nan 0.000 0.418 4 E N 0.088 120.422 120.200 0.223 0.000 2.107 4 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 4 E C 2.371 179.122 176.600 0.252 0.000 0.982 4 E CA 0.883 57.447 56.400 0.272 0.000 0.809 4 E CB -0.833 28.989 29.700 0.204 0.000 0.756 4 E HN 0.747 nan 8.360 nan 0.000 0.459 5 A N 0.021 122.999 122.820 0.263 0.000 1.902 5 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 5 A C 2.090 179.788 177.584 0.189 0.000 1.181 5 A CA 1.815 53.991 52.037 0.232 0.000 0.623 5 A CB -0.827 18.366 19.000 0.321 0.000 0.818 5 A HN 0.588 nan 8.150 nan 0.000 0.443 6 Y N -0.583 119.813 120.300 0.161 0.000 2.145 6 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 6 Y C 1.873 177.827 175.900 0.090 0.000 1.145 6 Y CA 1.861 60.005 58.100 0.073 0.000 1.148 6 Y CB -0.440 38.142 38.460 0.204 0.000 0.981 6 Y HN 0.243 nan 8.280 nan 0.000 0.507 7 F N 0.630 120.638 119.950 0.098 0.000 2.186 7 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 7 F C 2.840 178.617 175.800 -0.039 0.000 1.090 7 F CA 1.440 59.448 58.000 0.013 0.000 1.307 7 F CB -1.432 37.688 39.000 0.201 0.000 1.019 7 F HN 0.155 nan 8.300 nan 0.000 0.489 8 E N 0.407 120.704 120.200 0.161 0.000 2.077 8 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 8 E C 2.538 179.144 176.600 0.010 0.000 0.989 8 E CA 1.188 57.634 56.400 0.076 0.000 0.800 8 E CB -0.425 29.318 29.700 0.071 0.000 0.746 8 E HN 0.299 nan 8.360 nan 0.000 0.452 9 R N 0.650 121.121 120.500 -0.047 0.000 2.096 9 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 9 R C 2.536 178.776 176.300 -0.100 0.000 1.127 9 R CA 1.736 57.779 56.100 -0.095 0.000 0.968 9 R CB -0.654 29.557 30.300 -0.149 0.000 0.861 9 R HN 0.679 nan 8.270 nan 0.000 0.440 10 I N -3.370 117.113 120.570 -0.146 0.000 3.793 10 I HA 0.305 4.474 4.170 -0.000 0.000 0.315 10 I C 0.856 177.045 176.117 0.120 0.000 1.275 10 I CA 0.668 61.936 61.300 -0.054 0.000 1.214 10 I CB 0.252 38.158 38.000 -0.156 0.000 1.018 10 I HN 0.165 nan 8.210 nan 0.000 0.439 11 G N 1.444 110.303 108.800 0.099 0.000 2.160 11 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.251 11 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.251 11 G C -0.111 174.871 174.900 0.137 0.000 1.008 11 G CA 0.442 45.628 45.100 0.144 0.000 0.724 11 G HN 0.656 nan 8.290 nan 0.000 0.514 12 Y N 0.601 120.811 120.300 -0.151 0.000 2.320 12 Y HA 0.634 5.184 4.550 -0.001 0.000 0.334 12 Y C 0.188 175.890 175.900 -0.330 0.000 1.055 12 Y CA -1.430 56.373 58.100 -0.495 0.000 1.143 12 Y CB 1.101 39.246 38.460 -0.525 0.000 1.193 12 Y HN 0.004 nan 8.280 nan 0.000 0.477 13 K N 4.854 124.671 120.400 -0.971 0.000 2.244 13 K HA 0.160 4.480 4.320 -0.000 0.000 0.263 13 K C -0.580 175.360 176.600 -1.100 0.000 1.103 13 K CA -0.322 55.519 56.287 -0.744 0.000 0.966 13 K CB -0.004 32.246 32.500 -0.417 0.000 1.429 13 K HN 0.460 nan 8.250 nan 0.000 0.434 14 N N 1.766 119.890 118.700 -0.960 0.000 2.605 14 N HA -0.048 4.692 4.740 -0.000 0.000 0.282 14 N C 0.277 175.583 175.510 -0.341 0.000 1.206 14 N CA 0.053 52.704 53.050 -0.665 0.000 1.074 14 N CB 0.147 38.333 38.487 -0.502 0.000 1.434 14 N HN 0.522 nan 8.380 nan 0.000 0.506 15 S N 0.827 116.333 115.700 -0.324 0.000 2.506 15 S HA 0.164 4.634 4.470 -0.000 0.000 0.230 15 S C 1.264 175.792 174.600 -0.120 0.000 1.066 15 S CA -0.103 57.985 58.200 -0.186 0.000 0.940 15 S CB -0.269 62.824 63.200 -0.178 0.000 0.818 15 S HN 0.541 nan 8.310 nan 0.000 0.518 16 R N 1.444 121.878 120.500 -0.109 0.000 2.537 16 R HA 0.612 4.952 4.340 -0.000 0.000 0.280 16 R C 0.963 177.237 176.300 -0.044 0.000 1.058 16 R CA 0.467 56.534 56.100 -0.056 0.000 1.057 16 R CB -1.813 28.472 30.300 -0.025 0.000 0.973 16 R HN 0.731 nan 8.270 nan 0.000 0.438 17 N N 1.910 120.586 118.700 -0.040 0.000 2.467 17 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 17 N C 0.483 175.958 175.510 -0.057 0.000 1.106 17 N CA 0.765 53.788 53.050 -0.045 0.000 0.892 17 N CB -0.086 38.375 38.487 -0.044 0.000 0.969 17 N HN 0.731 nan 8.380 nan 0.000 0.454 18 K N 0.246 120.621 120.400 -0.042 0.000 2.205 18 K HA 0.441 4.761 4.320 -0.000 0.000 0.279 18 K C -0.504 176.039 176.600 -0.094 0.000 1.027 18 K CA -0.352 55.901 56.287 -0.056 0.000 0.932 18 K CB 1.793 34.281 32.500 -0.020 0.000 1.032 18 K HN 0.190 nan 8.250 nan 0.000 0.466 19 L N 4.647 125.752 121.223 -0.197 0.000 2.598 19 L HA 0.121 4.461 4.340 -0.000 0.000 0.241 19 L C -0.332 176.489 176.870 -0.081 0.000 1.244 19 L CA -0.441 54.121 54.840 -0.463 0.000 1.198 19 L CB -0.733 40.897 42.059 -0.714 0.000 1.448 19 L HN 0.724 nan 8.230 nan 0.000 0.406 20 D N -0.559 119.920 120.400 0.132 0.000 2.654 20 D HA 0.156 4.795 4.640 -0.000 0.000 0.255 20 D C 0.665 177.056 176.300 0.152 0.000 1.101 20 D CA -0.873 53.214 54.000 0.145 0.000 1.116 20 D CB 1.144 41.982 40.800 0.064 0.000 1.348 20 D HN -0.078 nan 8.370 nan 0.000 0.609 21 L N -0.063 121.164 121.223 0.007 0.000 2.141 21 L HA -0.007 4.332 4.340 -0.000 0.000 0.209 21 L C 1.977 178.792 176.870 -0.091 0.000 1.094 21 L CA 1.927 56.672 54.840 -0.158 0.000 0.763 21 L CB -0.887 41.017 42.059 -0.258 0.000 0.908 21 L HN 0.718 nan 8.230 nan 0.000 0.437 22 E N -1.408 118.787 120.200 -0.009 0.000 2.072 22 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 22 E C 1.802 178.428 176.600 0.044 0.000 0.985 22 E CA 1.697 58.107 56.400 0.018 0.000 0.801 22 E CB -0.044 29.678 29.700 0.037 0.000 0.750 22 E HN 0.517 nan 8.360 nan 0.000 0.452 23 T N 1.599 116.207 114.554 0.090 0.000 2.737 23 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 23 T C 1.788 176.512 174.700 0.039 0.000 1.038 23 T CA 1.137 63.320 62.100 0.139 0.000 1.144 23 T CB -0.326 68.687 68.868 0.242 0.000 0.866 23 T HN 0.141 nan 8.240 nan 0.000 0.434 24 L N 1.264 122.466 121.223 -0.035 0.000 2.013 24 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 24 L C 2.434 179.171 176.870 -0.221 0.000 1.073 24 L CA 1.974 56.596 54.840 -0.363 0.000 0.753 24 L CB -1.328 40.377 42.059 -0.589 0.000 0.890 24 L HN 0.186 nan 8.230 nan 0.000 0.432 25 T N -0.793 113.677 114.554 -0.141 0.000 2.708 25 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 25 T C 1.602 176.292 174.700 -0.016 0.000 1.037 25 T CA 1.477 63.533 62.100 -0.073 0.000 1.146 25 T CB -0.424 68.417 68.868 -0.044 0.000 0.865 25 T HN 0.422 nan 8.240 nan 0.000 0.435 26 D N 0.813 121.224 120.400 0.018 0.000 2.123 26 D HA -0.055 4.585 4.640 -0.000 0.000 0.196 26 D C 1.983 178.301 176.300 0.031 0.000 0.992 26 D CA 0.850 54.921 54.000 0.119 0.000 0.833 26 D CB -0.301 40.627 40.800 0.213 0.000 0.954 26 D HN 0.376 nan 8.370 nan 0.000 0.455 27 I N -0.088 120.336 120.570 -0.245 0.000 2.252 27 I HA -0.211 3.958 4.170 -0.000 0.000 0.245 27 I C 2.356 178.453 176.117 -0.032 0.000 1.102 27 I CA 0.342 61.467 61.300 -0.292 0.000 1.385 27 I CB -0.168 37.672 38.000 -0.266 0.000 1.064 27 I HN 0.071 nan 8.210 nan 0.000 0.414 28 L N 1.037 122.239 121.223 -0.036 0.000 1.989 28 L HA -0.234 4.105 4.340 -0.000 0.000 0.211 28 L C 2.376 179.261 176.870 0.025 0.000 1.071 28 L CA 1.966 56.810 54.840 0.008 0.000 0.749 28 L CB -0.652 41.397 42.059 -0.017 0.000 0.890 28 L HN 0.202 nan 8.230 nan 0.000 0.431 29 E N -1.314 118.890 120.200 0.008 0.000 2.058 29 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 29 E C 2.104 178.651 176.600 -0.088 0.000 0.997 29 E CA 1.722 58.080 56.400 -0.070 0.000 0.801 29 E CB -0.290 29.360 29.700 -0.083 0.000 0.746 29 E HN 0.645 nan 8.360 nan 0.000 0.450 30 H N 0.323 119.366 119.070 -0.044 0.000 2.319 30 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 30 H C 2.202 177.519 175.328 -0.019 0.000 1.092 30 H CA 1.847 57.884 56.048 -0.017 0.000 1.302 30 H CB -0.075 29.707 29.762 0.034 0.000 1.373 30 H HN 0.141 nan 8.280 nan 0.000 0.497 31 Q N 0.563 120.432 119.800 0.115 0.000 2.050 31 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 31 Q C 2.222 178.273 176.000 0.084 0.000 0.980 31 Q CA 1.887 57.749 55.803 0.098 0.000 0.840 31 Q CB -0.094 28.743 28.738 0.164 0.000 0.898 31 Q HN 0.721 nan 8.270 nan 0.000 0.424 32 I N -2.522 118.089 120.570 0.069 0.000 2.830 32 I HA -0.124 4.046 4.170 -0.000 0.000 0.263 32 I C 1.540 177.684 176.117 0.045 0.000 1.230 32 I CA 0.976 62.329 61.300 0.088 0.000 1.480 32 I CB -0.169 37.888 38.000 0.096 0.000 1.095 32 I HN 0.026 nan 8.210 nan 0.000 0.455 33 R N 0.933 121.415 120.500 -0.029 0.000 2.300 33 R HA 0.313 4.653 4.340 -0.000 0.000 0.199 33 R C 1.847 178.141 176.300 -0.009 0.000 0.920 33 R CA 0.734 56.800 56.100 -0.056 0.000 1.046 33 R CB 0.324 30.524 30.300 -0.165 0.000 0.984 33 R HN 0.537 nan 8.270 nan 0.000 0.493 34 A N 0.159 122.991 122.820 0.020 0.000 1.988 34 A HA 0.197 4.517 4.320 -0.000 0.000 0.198 34 A C 0.484 178.092 177.584 0.039 0.000 1.507 34 A CA 0.033 52.081 52.037 0.019 0.000 0.901 34 A CB 0.764 19.767 19.000 0.006 0.000 1.007 34 A HN 0.008 nan 8.150 nan 0.000 0.502 35 V N 3.266 123.219 119.914 0.063 0.000 2.318 35 V HA 0.324 4.444 4.120 -0.000 0.000 0.271 35 V C -2.647 173.530 176.094 0.137 0.000 1.030 35 V CA -1.778 60.567 62.300 0.075 0.000 0.844 35 V CB 0.810 32.680 31.823 0.079 0.000 1.015 35 V HN 0.247 nan 8.190 nan 0.000 0.460 36 P HA 0.131 nan 4.420 nan 0.000 0.271 36 P C -0.499 176.938 177.300 0.230 0.000 1.218 36 P CA -0.331 62.909 63.100 0.233 0.000 0.780 36 P CB 0.431 32.258 31.700 0.212 0.000 0.901 37 F N 3.211 123.285 119.950 0.207 0.000 2.506 37 F HA 0.210 4.736 4.527 -0.000 0.000 0.371 37 F C 0.587 176.514 175.800 0.211 0.000 1.078 37 F CA 0.460 58.604 58.000 0.240 0.000 1.195 37 F CB 0.261 39.469 39.000 0.347 0.000 1.099 37 F HN 0.382 nan 8.300 nan 0.000 0.548 38 E N 3.320 123.438 120.200 -0.137 0.000 2.390 38 E HA 0.263 4.613 4.350 -0.000 0.000 0.280 38 E C -1.422 175.053 176.600 -0.209 0.000 0.992 38 E CA -0.993 55.397 56.400 -0.017 0.000 0.790 38 E CB 1.088 30.754 29.700 -0.058 0.000 1.248 38 E HN 0.434 nan 8.360 nan 0.000 0.447 39 N N 2.577 121.242 118.700 -0.059 0.000 2.377 39 N HA 0.110 4.849 4.740 -0.000 0.000 0.259 39 N C 0.283 175.769 175.510 -0.041 0.000 1.332 39 N CA -0.284 52.652 53.050 -0.190 0.000 0.877 39 N CB -0.077 38.403 38.487 -0.012 0.000 1.299 39 N HN 0.632 nan 8.380 nan 0.000 0.501 40 L N -0.224 120.985 121.223 -0.024 0.000 2.191 40 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 40 L C 1.493 178.352 176.870 -0.019 0.000 1.103 40 L CA 0.800 55.658 54.840 0.030 0.000 0.769 40 L CB -0.510 41.532 42.059 -0.027 0.000 0.908 40 L HN 0.110 nan 8.230 nan 0.000 0.438 41 N N 0.405 119.035 118.700 -0.116 0.000 2.137 41 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 41 N C 1.790 177.175 175.510 -0.207 0.000 1.017 41 N CA 1.410 54.363 53.050 -0.162 0.000 0.859 41 N CB -0.221 38.112 38.487 -0.256 0.000 1.002 41 N HN 0.331 nan 8.380 nan 0.000 0.428 42 M N -0.752 118.674 119.600 -0.291 0.000 2.549 42 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 42 M C 0.390 176.316 176.300 -0.624 0.000 1.076 42 M CA 1.009 56.048 55.300 -0.434 0.000 1.090 42 M CB 0.047 32.347 32.600 -0.499 0.000 1.418 42 M HN 0.241 nan 8.290 nan 0.000 0.486 43 H N -1.869 117.162 119.070 -0.065 0.000 2.674 43 H HA 0.230 4.786 4.556 -0.000 0.000 0.274 43 H C 0.835 176.138 175.328 -0.042 0.000 1.121 43 H CA 0.118 56.141 56.048 -0.042 0.000 1.132 43 H CB 0.543 30.281 29.762 -0.039 0.000 1.606 43 H HN 0.513 nan 8.280 nan 0.000 0.558 44 C N -1.698 117.596 119.300 -0.010 0.000 3.245 44 C HA 0.616 5.076 4.460 -0.000 0.000 0.254 44 C C 1.506 176.473 174.990 -0.038 0.000 1.931 44 C CA -0.108 58.904 59.018 -0.012 0.000 1.726 44 C CB -0.780 26.956 27.740 -0.006 0.000 3.348 44 C HN 0.523 nan 8.230 nan 0.000 0.458 45 G N 1.464 110.226 108.800 -0.062 0.000 2.249 45 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.273 45 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.273 45 G C -0.286 174.569 174.900 -0.074 0.000 1.036 45 G CA 0.748 45.810 45.100 -0.065 0.000 0.824 45 G HN 0.818 nan 8.290 nan 0.000 0.504 46 Q N -1.047 118.693 119.800 -0.100 0.000 2.445 46 Q HA 0.751 5.091 4.340 -0.000 0.000 0.281 46 Q C 0.277 176.180 176.000 -0.161 0.000 1.101 46 Q CA -0.488 55.248 55.803 -0.111 0.000 0.833 46 Q CB 1.919 30.601 28.738 -0.093 0.000 1.416 46 Q HN 0.710 nan 8.270 nan 0.000 0.451 47 A N 1.383 124.101 122.820 -0.170 0.000 2.371 47 A HA 0.404 4.724 4.320 -0.000 0.000 0.257 47 A C -0.250 177.158 177.584 -0.293 0.000 1.089 47 A CA -0.154 51.768 52.037 -0.191 0.000 0.794 47 A CB 0.231 19.140 19.000 -0.152 0.000 1.029 47 A HN 0.592 nan 8.150 nan 0.000 0.488 48 M N 2.752 122.181 119.600 -0.285 0.000 2.901 48 M HA 0.225 4.705 4.480 -0.000 0.000 0.294 48 M C -0.259 175.931 176.300 -0.184 0.000 1.255 48 M CA 0.240 55.312 55.300 -0.380 0.000 1.274 48 M CB -0.550 31.718 32.600 -0.552 0.000 1.173 48 M HN 0.733 nan 8.290 nan 0.000 0.525 49 E N 0.850 120.934 120.200 -0.194 0.000 2.366 49 E HA 0.080 4.430 4.350 -0.000 0.000 0.266 49 E C 0.502 177.071 176.600 -0.051 0.000 1.051 49 E CA -0.269 56.069 56.400 -0.102 0.000 0.884 49 E CB 1.830 31.460 29.700 -0.116 0.000 1.006 49 E HN 0.358 nan 8.360 nan 0.000 0.417 50 L N 2.203 123.421 121.223 -0.009 0.000 2.554 50 L HA 0.219 4.559 4.340 -0.000 0.000 0.225 50 L C 0.760 177.620 176.870 -0.017 0.000 1.104 50 L CA 0.610 55.455 54.840 0.008 0.000 0.866 50 L CB 0.196 42.273 42.059 0.031 0.000 1.047 50 L HN 0.532 nan 8.230 nan 0.000 0.468 51 G N -0.331 108.452 108.800 -0.030 0.000 2.365 51 G HA2 0.183 4.143 3.960 -0.000 0.000 0.249 51 G HA3 0.183 4.143 3.960 -0.000 0.000 0.249 51 G C 0.801 175.673 174.900 -0.048 0.000 1.288 51 G CA -0.167 44.911 45.100 -0.037 0.000 0.887 51 G HN 0.248 nan 8.290 nan 0.000 0.524 52 L N 2.133 123.322 121.223 -0.057 0.000 2.043 52 L HA -0.120 4.219 4.340 -0.000 0.000 0.212 52 L C 2.540 179.345 176.870 -0.108 0.000 1.075 52 L CA 2.527 57.314 54.840 -0.088 0.000 0.752 52 L CB -0.443 41.544 42.059 -0.121 0.000 0.891 52 L HN 0.810 nan 8.230 nan 0.000 0.432 53 E N -0.857 119.274 120.200 -0.115 0.000 2.051 53 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 53 E C 2.114 178.703 176.600 -0.018 0.000 0.991 53 E CA 1.170 57.508 56.400 -0.104 0.000 0.799 53 E CB -0.216 29.419 29.700 -0.107 0.000 0.748 53 E HN 0.621 nan 8.360 nan 0.000 0.449 54 A N 0.817 123.620 122.820 -0.029 0.000 1.933 54 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 54 A C 2.133 179.716 177.584 -0.002 0.000 1.175 54 A CA 1.307 53.331 52.037 -0.022 0.000 0.628 54 A CB -0.573 18.393 19.000 -0.055 0.000 0.814 54 A HN 0.328 nan 8.150 nan 0.000 0.444 55 I N -2.115 118.449 120.570 -0.010 0.000 2.252 55 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 55 I C 2.328 178.472 176.117 0.045 0.000 1.102 55 I CA 1.441 62.747 61.300 0.010 0.000 1.385 55 I CB -0.343 37.653 38.000 -0.007 0.000 1.064 55 I HN 0.448 nan 8.210 nan 0.000 0.414 56 F N 2.174 122.050 119.950 -0.123 0.000 2.095 56 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 56 F C 2.182 177.938 175.800 -0.074 0.000 1.104 56 F CA 1.935 59.841 58.000 -0.157 0.000 1.232 56 F CB -0.230 38.569 39.000 -0.335 0.000 0.987 56 F HN 0.092 nan 8.300 nan 0.000 0.475 57 D N -1.071 119.417 120.400 0.147 0.000 2.117 57 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 57 D C 2.006 178.301 176.300 -0.008 0.000 0.987 57 D CA 1.861 55.907 54.000 0.077 0.000 0.829 57 D CB -0.723 40.133 40.800 0.093 0.000 0.961 57 D HN 0.478 nan 8.370 nan 0.000 0.460 58 H N 0.328 119.346 119.070 -0.087 0.000 2.293 58 H HA 0.009 4.565 4.556 -0.000 0.000 0.300 58 H C 2.135 177.390 175.328 -0.123 0.000 1.082 58 H CA 1.496 57.483 56.048 -0.101 0.000 1.308 58 H CB -0.204 29.496 29.762 -0.104 0.000 1.375 58 H HN 0.064 nan 8.280 nan 0.000 0.495 59 I N -0.900 119.590 120.570 -0.133 0.000 2.277 59 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 59 I C 2.138 178.112 176.117 -0.238 0.000 1.094 59 I CA 0.845 62.030 61.300 -0.191 0.000 1.393 59 I CB -0.011 37.945 38.000 -0.073 0.000 1.078 59 I HN 0.168 nan 8.210 nan 0.000 0.417 60 V N 0.784 120.476 119.914 -0.370 0.000 2.331 60 V HA -0.084 4.036 4.120 -0.000 0.000 0.242 60 V C 2.473 178.389 176.094 -0.296 0.000 1.034 60 V CA 1.465 63.496 62.300 -0.448 0.000 1.027 60 V CB -0.597 30.620 31.823 -1.009 0.000 0.667 60 V HN 0.302 nan 8.190 nan 0.000 0.457 61 R N 0.254 120.598 120.500 -0.260 0.000 2.093 61 R HA 0.073 4.412 4.340 -0.000 0.000 0.224 61 R C 2.038 178.278 176.300 -0.100 0.000 1.101 61 R CA 0.783 56.813 56.100 -0.117 0.000 0.979 61 R CB -0.132 30.148 30.300 -0.033 0.000 0.877 61 R HN 0.441 nan 8.270 nan 0.000 0.441 62 R N 0.431 120.854 120.500 -0.129 0.000 2.393 62 R HA 0.112 4.452 4.340 -0.000 0.000 0.244 62 R C -0.034 176.164 176.300 -0.170 0.000 0.920 62 R CA -0.138 55.883 56.100 -0.131 0.000 1.076 62 R CB -0.065 30.162 30.300 -0.121 0.000 1.119 62 R HN 0.146 nan 8.270 nan 0.000 0.524 63 N N 1.412 120.007 118.700 -0.175 0.000 2.735 63 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 63 N C -0.744 174.655 175.510 -0.185 0.000 1.083 63 N CA 0.523 53.481 53.050 -0.153 0.000 0.703 63 N CB -0.223 38.204 38.487 -0.101 0.000 1.005 63 N HN 0.137 nan 8.380 nan 0.000 0.550 64 R N -0.741 119.571 120.500 -0.312 0.000 2.606 64 R HA 0.758 5.098 4.340 -0.000 0.000 0.249 64 R C 1.138 177.292 176.300 -0.243 0.000 1.127 64 R CA -0.004 55.865 56.100 -0.386 0.000 1.133 64 R CB 0.304 30.052 30.300 -0.921 0.000 1.243 64 R HN 0.182 nan 8.270 nan 0.000 0.558 65 G N -1.630 107.075 108.800 -0.158 0.000 3.119 65 G HA2 0.671 4.631 3.960 -0.000 0.000 0.206 65 G HA3 0.671 4.631 3.960 -0.000 0.000 0.206 65 G C -0.728 174.158 174.900 -0.023 0.000 1.313 65 G CA -0.174 44.897 45.100 -0.049 0.000 1.010 65 G HN 0.649 nan 8.290 nan 0.000 0.578 66 G N -2.186 106.558 108.800 -0.094 0.000 2.489 66 G HA2 0.496 4.455 3.960 -0.000 0.000 0.305 66 G HA3 0.496 4.455 3.960 -0.000 0.000 0.305 66 G C -1.309 173.326 174.900 -0.443 0.000 1.311 66 G CA -0.134 44.826 45.100 -0.234 0.000 0.813 66 G HN 1.037 nan 8.290 nan 0.000 0.480 67 W N -0.754 120.154 121.300 -0.652 0.000 2.365 67 W HA 0.518 5.178 4.660 -0.000 0.000 0.410 67 W C 1.638 177.910 176.519 -0.412 0.000 1.634 67 W CA -1.013 55.758 57.345 -0.956 0.000 1.761 67 W CB -0.647 28.281 29.460 -0.886 0.000 1.485 67 W HN 0.957 nan 8.180 nan 0.000 0.706 68 C N -0.160 119.168 119.300 0.046 0.000 2.401 68 C HA -0.200 4.259 4.460 -0.000 0.000 0.276 68 C C 2.356 177.247 174.990 -0.164 0.000 1.233 68 C CA 1.257 60.289 59.018 0.024 0.000 1.753 68 C CB -1.621 26.146 27.740 0.044 0.000 2.029 68 C HN 0.673 nan 8.230 nan 0.000 0.478 69 L N 0.594 121.645 121.223 -0.288 0.000 2.265 69 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 69 L C 2.894 179.709 176.870 -0.091 0.000 1.117 69 L CA 1.603 56.257 54.840 -0.310 0.000 0.782 69 L CB -0.707 41.137 42.059 -0.359 0.000 0.914 69 L HN 0.578 nan 8.230 nan 0.000 0.441 70 Q N -0.687 119.159 119.800 0.077 0.000 2.274 70 Q HA -0.068 4.271 4.340 -0.000 0.000 0.198 70 Q C 2.361 178.381 176.000 0.032 0.000 0.955 70 Q CA 1.049 56.881 55.803 0.048 0.000 0.859 70 Q CB -0.053 28.712 28.738 0.045 0.000 0.956 70 Q HN 0.442 nan 8.270 nan 0.000 0.516 71 V N -0.092 119.850 119.914 0.047 0.000 2.427 71 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 71 V C 1.465 177.607 176.094 0.080 0.000 1.051 71 V CA 1.799 64.147 62.300 0.080 0.000 1.048 71 V CB -0.555 31.334 31.823 0.110 0.000 0.666 71 V HN 0.239 nan 8.190 nan 0.000 0.456 72 N N 0.293 119.007 118.700 0.022 0.000 2.354 72 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 72 N C 1.917 177.431 175.510 0.007 0.000 1.021 72 N CA 1.658 54.704 53.050 -0.007 0.000 0.887 72 N CB -0.269 38.152 38.487 -0.110 0.000 0.974 72 N HN 0.771 nan 8.380 nan 0.000 0.437 73 Q N 0.243 120.029 119.800 -0.022 0.000 2.123 73 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 73 Q C 1.950 178.041 176.000 0.151 0.000 0.966 73 Q CA 0.705 56.520 55.803 0.019 0.000 0.845 73 Q CB 0.007 28.712 28.738 -0.055 0.000 0.907 73 Q HN 0.171 nan 8.270 nan 0.000 0.439 74 L N 0.634 121.930 121.223 0.121 0.000 2.017 74 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 74 L C 2.165 179.131 176.870 0.159 0.000 1.073 74 L CA 1.397 56.337 54.840 0.168 0.000 0.745 74 L CB -0.667 41.483 42.059 0.151 0.000 0.894 74 L HN 0.361 nan 8.230 nan 0.000 0.432 75 L N -1.417 119.876 121.223 0.116 0.000 2.046 75 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 75 L C 2.389 179.272 176.870 0.022 0.000 1.077 75 L CA 1.928 56.798 54.840 0.049 0.000 0.747 75 L CB -1.050 41.061 42.059 0.086 0.000 0.896 75 L HN 0.487 nan 8.230 nan 0.000 0.432 76 Y N -1.081 119.213 120.300 -0.010 0.000 2.114 76 Y HA -0.360 4.190 4.550 -0.001 0.000 0.282 76 Y C 2.350 178.256 175.900 0.009 0.000 1.165 76 Y CA 2.388 60.482 58.100 -0.009 0.000 1.148 76 Y CB -0.855 37.603 38.460 -0.002 0.000 0.972 76 Y HN 0.459 nan 8.280 nan 0.000 0.504 77 W N 0.927 122.184 121.300 -0.071 0.000 2.355 77 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 77 W C 2.400 178.750 176.519 -0.282 0.000 1.206 77 W CA 2.752 59.998 57.345 -0.165 0.000 1.284 77 W CB -0.841 28.584 29.460 -0.059 0.000 1.145 77 W HN 0.145 nan 8.180 nan 0.000 0.502 78 A N 0.719 123.162 122.820 -0.629 0.000 1.858 78 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 78 A C 2.152 179.395 177.584 -0.568 0.000 1.190 78 A CA 2.050 53.483 52.037 -1.007 0.000 0.617 78 A CB -1.180 17.174 19.000 -1.076 0.000 0.827 78 A HN 0.425 nan 8.150 nan 0.000 0.443 79 L N -0.110 120.918 121.223 -0.325 0.000 2.046 79 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 79 L C 3.052 179.842 176.870 -0.133 0.000 1.077 79 L CA 1.882 56.662 54.840 -0.099 0.000 0.747 79 L CB -1.064 40.914 42.059 -0.134 0.000 0.896 79 L HN 0.684 nan 8.230 nan 0.000 0.432 80 T N -4.513 109.812 114.554 -0.382 0.000 2.777 80 T HA -0.165 4.184 4.350 -0.000 0.000 0.266 80 T C 1.829 176.332 174.700 -0.327 0.000 1.040 80 T CA 1.659 63.533 62.100 -0.377 0.000 1.141 80 T CB -0.732 67.784 68.868 -0.586 0.000 0.868 80 T HN 0.177 nan 8.240 nan 0.000 0.444 81 T N 3.203 117.462 114.554 -0.491 0.000 2.720 81 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 81 T C 1.877 176.409 174.700 -0.280 0.000 1.037 81 T CA 1.682 63.500 62.100 -0.470 0.000 1.144 81 T CB -0.583 67.775 68.868 -0.850 0.000 0.864 81 T HN 0.766 nan 8.240 nan 0.000 0.444 82 I N -1.718 118.723 120.570 -0.215 0.000 3.419 82 I HA 0.415 4.584 4.170 -0.000 0.000 0.286 82 I C 1.515 177.536 176.117 -0.161 0.000 1.268 82 I CA 0.622 61.861 61.300 -0.102 0.000 1.414 82 I CB -0.131 37.903 38.000 0.056 0.000 1.074 82 I HN 0.353 nan 8.210 nan 0.000 0.457 83 G N 0.875 109.574 108.800 -0.168 0.000 2.183 83 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.168 83 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.168 83 G C -0.171 174.611 174.900 -0.196 0.000 1.008 83 G CA -0.603 44.385 45.100 -0.186 0.000 0.677 83 G HN 0.255 nan 8.290 nan 0.000 0.498 84 F N 1.683 121.572 119.950 -0.102 0.000 2.484 84 F HA 0.413 4.939 4.527 -0.000 0.000 0.360 84 F C 1.191 176.942 175.800 -0.082 0.000 1.101 84 F CA 0.060 58.013 58.000 -0.078 0.000 1.251 84 F CB 1.033 39.984 39.000 -0.082 0.000 1.132 84 F HN 0.150 nan 8.300 nan 0.000 0.570 85 Q N 3.199 123.092 119.800 0.155 0.000 2.276 85 Q HA 0.166 4.505 4.340 -0.000 0.000 0.267 85 Q C -1.096 174.965 176.000 0.102 0.000 1.135 85 Q CA 0.150 56.009 55.803 0.094 0.000 0.910 85 Q CB 0.133 28.922 28.738 0.085 0.000 1.271 85 Q HN 0.708 nan 8.270 nan 0.000 0.417 86 T N 3.200 117.793 114.554 0.065 0.000 2.861 86 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 86 T C -0.796 174.039 174.700 0.225 0.000 1.003 86 T CA -0.591 61.559 62.100 0.083 0.000 0.977 86 T CB 1.914 70.741 68.868 -0.068 0.000 0.996 86 T HN 0.417 nan 8.240 nan 0.000 0.448 87 T N 3.060 117.746 114.554 0.220 0.000 2.886 87 T HA 0.496 4.846 4.350 -0.000 0.000 0.292 87 T C -0.185 174.586 174.700 0.119 0.000 1.012 87 T CA -0.747 61.470 62.100 0.195 0.000 0.982 87 T CB 1.247 70.176 68.868 0.103 0.000 1.018 87 T HN 0.462 nan 8.240 nan 0.000 0.451 88 M N 3.393 122.990 119.600 -0.005 0.000 2.185 88 M HA 0.457 4.937 4.480 -0.000 0.000 0.357 88 M C -0.762 175.544 176.300 0.010 0.000 1.260 88 M CA -0.234 55.017 55.300 -0.082 0.000 1.124 88 M CB 0.441 32.919 32.600 -0.203 0.000 1.600 88 M HN 0.293 nan 8.290 nan 0.000 0.467 89 L N 1.498 122.722 121.223 0.002 0.000 2.341 89 L HA 0.821 5.160 4.340 -0.000 0.000 0.267 89 L C 0.254 177.200 176.870 0.126 0.000 1.009 89 L CA -0.964 53.913 54.840 0.062 0.000 0.819 89 L CB 2.179 44.245 42.059 0.012 0.000 1.323 89 L HN 0.754 nan 8.230 nan 0.000 0.425 90 G N -0.029 108.879 108.800 0.179 0.000 2.372 90 G HA2 0.646 4.606 3.960 -0.000 0.000 0.323 90 G HA3 0.646 4.606 3.960 -0.000 0.000 0.323 90 G C -0.596 174.370 174.900 0.111 0.000 1.152 90 G CA -0.352 44.851 45.100 0.172 0.000 0.906 90 G HN 0.746 nan 8.290 nan 0.000 0.460 91 G N -0.388 108.431 108.800 0.031 0.000 2.600 91 G HA2 0.623 4.583 3.960 -0.000 0.000 0.303 91 G HA3 0.623 4.583 3.960 -0.000 0.000 0.303 91 G C -1.766 173.106 174.900 -0.046 0.000 1.253 91 G CA -0.819 44.370 45.100 0.147 0.000 0.974 91 G HN 0.503 nan 8.290 nan 0.000 0.483 92 Y N -0.438 120.038 120.300 0.293 0.000 2.326 92 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 92 Y C -0.516 175.671 175.900 0.478 0.000 0.962 92 Y CA -0.696 57.596 58.100 0.320 0.000 1.167 92 Y CB 2.108 40.702 38.460 0.222 0.000 1.148 92 Y HN 0.431 nan 8.280 nan 0.000 0.463 93 F N 3.076 123.264 119.950 0.397 0.000 2.412 93 F HA 0.198 4.725 4.527 -0.000 0.000 0.348 93 F C 0.100 176.119 175.800 0.365 0.000 1.102 93 F CA -0.658 57.556 58.000 0.357 0.000 1.196 93 F CB 0.344 39.440 39.000 0.160 0.000 1.144 93 F HN 0.455 nan 8.300 nan 0.000 0.541 94 Y N 5.614 125.950 120.300 0.061 0.000 2.511 94 Y HA 0.300 4.850 4.550 -0.000 0.000 0.332 94 Y C -0.216 175.687 175.900 0.005 0.000 1.177 94 Y CA -0.401 57.566 58.100 -0.222 0.000 1.422 94 Y CB 0.235 38.446 38.460 -0.415 0.000 1.271 94 Y HN 0.368 nan 8.280 nan 0.000 0.550 95 I N 9.694 129.826 120.570 -0.731 0.000 2.460 95 I HA 0.215 4.385 4.170 -0.000 0.000 0.277 95 I C -1.945 173.768 176.117 -0.674 0.000 1.057 95 I CA -1.878 59.149 61.300 -0.455 0.000 1.179 95 I CB 1.209 39.071 38.000 -0.232 0.000 1.329 95 I HN 0.544 nan 8.210 nan 0.000 0.478 96 P HA -0.091 nan 4.420 nan 0.000 0.216 96 P C -1.284 175.932 177.300 -0.140 0.000 1.153 96 P CA 1.562 64.531 63.100 -0.218 0.000 0.858 96 P CB -0.820 30.908 31.700 0.046 0.000 0.789 97 P HA -0.134 nan 4.420 nan 0.000 0.218 97 P C 1.186 178.444 177.300 -0.071 0.000 1.146 97 P CA 1.410 64.471 63.100 -0.066 0.000 0.813 97 P CB -0.392 31.272 31.700 -0.060 0.000 0.778 98 V N -6.020 113.822 119.914 -0.121 0.000 3.380 98 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 98 V C 0.544 176.576 176.094 -0.105 0.000 1.434 98 V CA 0.084 62.331 62.300 -0.089 0.000 1.075 98 V CB -1.168 30.614 31.823 -0.067 0.000 0.954 98 V HN 0.051 nan 8.190 nan 0.000 0.444 99 N N 1.373 119.965 118.700 -0.178 0.000 2.725 99 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 99 N C -0.357 175.110 175.510 -0.071 0.000 1.031 99 N CA 1.401 54.397 53.050 -0.091 0.000 0.720 99 N CB -1.255 37.267 38.487 0.057 0.000 0.930 99 N HN 0.879 nan 8.380 nan 0.000 0.543 100 K N -0.127 120.100 120.400 -0.289 0.000 2.533 100 K HA 0.335 4.654 4.320 -0.000 0.000 0.272 100 K C -0.915 175.569 176.600 -0.193 0.000 0.985 100 K CA -0.703 55.537 56.287 -0.078 0.000 0.876 100 K CB 1.105 33.608 32.500 0.005 0.000 1.452 100 K HN 0.042 nan 8.250 nan 0.000 0.439 101 Y N 0.741 121.131 120.300 0.150 0.000 2.307 101 Y HA 0.100 4.650 4.550 -0.001 0.000 0.324 101 Y C 1.032 177.030 175.900 0.162 0.000 1.238 101 Y CA -0.269 57.954 58.100 0.204 0.000 1.280 101 Y CB 1.150 39.770 38.460 0.266 0.000 1.248 101 Y HN 0.539 nan 8.280 nan 0.000 0.508 102 S N -0.229 115.699 115.700 0.380 0.000 2.558 102 S HA -0.030 4.439 4.470 -0.000 0.000 0.288 102 S C 0.875 175.670 174.600 0.326 0.000 1.318 102 S CA -0.177 58.202 58.200 0.298 0.000 1.056 102 S CB 0.914 64.293 63.200 0.298 0.000 0.853 102 S HN 0.787 nan 8.310 nan 0.000 0.505 103 T N 2.830 117.505 114.554 0.203 0.000 2.777 103 T HA 0.130 4.480 4.350 -0.000 0.000 0.266 103 T C 1.118 175.958 174.700 0.233 0.000 1.040 103 T CA 1.302 63.500 62.100 0.163 0.000 1.141 103 T CB -0.754 68.158 68.868 0.073 0.000 0.868 103 T HN 0.916 nan 8.240 nan 0.000 0.444 104 G N 0.451 109.315 108.800 0.108 0.000 2.448 104 G HA2 0.507 4.466 3.960 -0.000 0.000 0.285 104 G HA3 0.507 4.466 3.960 -0.000 0.000 0.285 104 G C -0.373 174.462 174.900 -0.107 0.000 1.176 104 G CA -0.734 44.351 45.100 -0.026 0.000 0.852 104 G HN 0.343 nan 8.290 nan 0.000 0.530 105 M N 3.416 122.793 119.600 -0.370 0.000 3.237 105 M HA 0.133 4.613 4.480 -0.000 0.000 0.266 105 M C 1.187 177.322 176.300 -0.275 0.000 1.456 105 M CA -0.444 54.404 55.300 -0.753 0.000 1.593 105 M CB 0.077 32.257 32.600 -0.700 0.000 1.129 105 M HN 0.370 nan 8.290 nan 0.000 0.547 106 V N -0.391 119.439 119.914 -0.141 0.000 3.623 106 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 106 V C 0.237 176.347 176.094 0.028 0.000 1.248 106 V CA 0.364 62.651 62.300 -0.023 0.000 1.156 106 V CB -1.039 30.805 31.823 0.034 0.000 0.870 106 V HN 0.725 nan 8.190 nan 0.000 0.453 107 H N 0.581 119.619 119.070 -0.053 0.000 2.489 107 H HA 0.722 5.278 4.556 -0.000 0.000 0.343 107 H C -0.976 174.273 175.328 -0.131 0.000 1.086 107 H CA -1.170 54.821 56.048 -0.095 0.000 1.198 107 H CB 1.760 31.515 29.762 -0.012 0.000 1.490 107 H HN 0.295 nan 8.280 nan 0.000 0.504 108 L N 6.892 127.620 121.223 -0.824 0.000 2.296 108 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 108 L C -1.536 174.810 176.870 -0.873 0.000 1.023 108 L CA -0.445 53.868 54.840 -0.878 0.000 0.812 108 L CB 0.451 41.864 42.059 -1.076 0.000 1.223 108 L HN 0.691 nan 8.230 nan 0.000 0.421 109 L N 2.867 123.753 121.223 -0.562 0.000 2.322 109 L HA 0.785 5.125 4.340 -0.000 0.000 0.252 109 L C -1.545 175.189 176.870 -0.227 0.000 1.055 109 L CA -0.990 53.623 54.840 -0.378 0.000 0.849 109 L CB 1.853 43.696 42.059 -0.360 0.000 1.446 109 L HN 0.495 nan 8.230 nan 0.000 0.416 110 L N 0.661 121.799 121.223 -0.142 0.000 2.341 110 L HA 0.643 4.982 4.340 -0.000 0.000 0.267 110 L C -0.730 176.100 176.870 -0.066 0.000 1.009 110 L CA -0.503 54.299 54.840 -0.064 0.000 0.819 110 L CB 1.937 43.995 42.059 -0.002 0.000 1.323 110 L HN 0.730 nan 8.230 nan 0.000 0.425 111 Q N 1.330 121.119 119.800 -0.017 0.000 2.340 111 Q HA 0.619 4.959 4.340 -0.000 0.000 0.268 111 Q C -1.909 174.112 176.000 0.034 0.000 1.031 111 Q CA -0.571 55.228 55.803 -0.006 0.000 0.804 111 Q CB 2.634 31.365 28.738 -0.011 0.000 1.286 111 Q HN 0.482 nan 8.270 nan 0.000 0.448 112 V N 3.036 122.982 119.914 0.054 0.000 2.495 112 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 112 V C -0.510 175.684 176.094 0.165 0.000 1.031 112 V CA -0.511 61.836 62.300 0.078 0.000 0.871 112 V CB 2.085 33.891 31.823 -0.028 0.000 0.988 112 V HN 0.854 nan 8.190 nan 0.000 0.432 113 T N 6.355 121.003 114.554 0.156 0.000 2.779 113 T HA 0.696 5.045 4.350 -0.000 0.000 0.280 113 T C -0.411 174.413 174.700 0.206 0.000 0.987 113 T CA -0.115 62.076 62.100 0.152 0.000 0.966 113 T CB 0.797 69.714 68.868 0.082 0.000 0.933 113 T HN 0.415 nan 8.240 nan 0.000 0.442 114 I N 2.591 123.311 120.570 0.249 0.000 2.439 114 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 114 I C -0.103 176.115 176.117 0.168 0.000 1.023 114 I CA -0.755 60.685 61.300 0.234 0.000 1.100 114 I CB 1.572 39.746 38.000 0.290 0.000 1.238 114 I HN 0.578 nan 8.210 nan 0.000 0.445 115 D N 5.578 126.042 120.400 0.106 0.000 2.755 115 D HA -0.209 4.431 4.640 -0.000 0.000 0.227 115 D C 1.225 177.562 176.300 0.062 0.000 1.211 115 D CA 1.836 55.878 54.000 0.071 0.000 0.663 115 D CB -0.521 40.318 40.800 0.064 0.000 0.983 115 D HN 1.091 nan 8.370 nan 0.000 0.407 116 G N 0.261 109.092 108.800 0.053 0.000 2.304 116 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.252 116 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.252 116 G C 0.548 175.448 174.900 0.000 0.000 1.014 116 G CA 0.366 45.482 45.100 0.028 0.000 0.619 116 G HN 0.600 nan 8.290 nan 0.000 0.525 117 R N 0.899 121.403 120.500 0.006 0.000 2.390 117 R HA 0.390 4.730 4.340 -0.000 0.000 0.291 117 R C -0.632 175.526 176.300 -0.237 0.000 1.070 117 R CA -0.454 55.578 56.100 -0.113 0.000 1.014 117 R CB 0.415 30.674 30.300 -0.069 0.000 1.007 117 R HN 0.211 nan 8.270 nan 0.000 0.466 118 N N 2.254 120.700 118.700 -0.423 0.000 2.400 118 N HA 0.293 5.033 4.740 -0.000 0.000 0.288 118 N C -1.283 173.824 175.510 -0.671 0.000 1.024 118 N CA -0.247 52.586 53.050 -0.362 0.000 0.894 118 N CB 1.259 39.603 38.487 -0.239 0.000 1.173 118 N HN 0.369 nan 8.380 nan 0.000 0.487 119 Y N 1.047 121.319 120.300 -0.048 0.000 2.442 119 Y HA 0.451 5.001 4.550 -0.001 0.000 0.344 119 Y C 0.090 175.943 175.900 -0.079 0.000 0.976 119 Y CA -0.926 57.140 58.100 -0.057 0.000 1.040 119 Y CB 1.649 40.076 38.460 -0.055 0.000 1.228 119 Y HN 0.249 nan 8.280 nan 0.000 0.451 120 I N 4.360 124.958 120.570 0.047 0.000 2.342 120 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 120 I C -0.470 175.641 176.117 -0.010 0.000 1.010 120 I CA -0.679 60.603 61.300 -0.029 0.000 1.308 120 I CB 0.984 38.943 38.000 -0.068 0.000 1.400 120 I HN 0.304 nan 8.210 nan 0.000 0.488 121 V N 5.768 125.663 119.914 -0.031 0.000 2.482 121 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 121 V C -0.742 175.346 176.094 -0.009 0.000 1.026 121 V CA -0.519 61.766 62.300 -0.025 0.000 0.856 121 V CB 2.304 34.098 31.823 -0.049 0.000 1.001 121 V HN 0.688 nan 8.190 nan 0.000 0.424 122 D N 3.893 124.314 120.400 0.035 0.000 2.616 122 D HA 0.564 5.204 4.640 -0.000 0.000 0.238 122 D C 0.182 176.569 176.300 0.146 0.000 1.354 122 D CA -0.159 53.900 54.000 0.099 0.000 0.970 122 D CB 2.227 43.149 40.800 0.203 0.000 1.369 122 D HN 0.557 nan 8.370 nan 0.000 0.585 123 A N 2.379 125.288 122.820 0.149 0.000 2.379 123 A HA 0.529 4.849 4.320 -0.000 0.000 0.236 123 A C 1.110 178.860 177.584 0.277 0.000 1.272 123 A CA 0.323 52.474 52.037 0.190 0.000 0.886 123 A CB 0.259 19.351 19.000 0.154 0.000 0.962 123 A HN 0.488 nan 8.150 nan 0.000 0.504 124 G N -1.123 107.880 108.800 0.337 0.000 4.867 124 G HA2 0.331 4.291 3.960 -0.000 0.000 0.258 124 G HA3 0.331 4.291 3.960 -0.000 0.000 0.258 124 G C 0.565 175.831 174.900 0.610 0.000 0.999 124 G CA 0.648 46.058 45.100 0.517 0.000 0.797 124 G HN 0.215 nan 8.290 nan 0.000 0.505 125 S N 0.034 116.012 115.700 0.463 0.000 2.436 125 S HA 0.425 4.895 4.470 -0.000 0.000 0.228 125 S C 1.327 176.015 174.600 0.146 0.000 1.014 125 S CA 0.656 59.107 58.200 0.419 0.000 0.950 125 S CB 0.146 63.600 63.200 0.423 0.000 0.784 125 S HN 1.673 nan 8.310 nan 0.000 0.504 126 G N 1.763 110.568 108.800 0.009 0.000 2.907 126 G HA2 0.139 4.099 3.960 -0.000 0.000 0.686 126 G HA3 0.139 4.099 3.960 -0.000 0.000 0.686 126 G C 0.178 175.161 174.900 0.139 0.000 1.115 126 G CA -0.176 44.772 45.100 -0.253 0.000 0.760 126 G HN 1.215 nan 8.290 nan 0.000 0.620 127 S N -0.421 115.440 115.700 0.269 0.000 4.046 127 S HA -0.314 4.156 4.470 -0.000 0.000 0.572 127 S C 2.101 176.879 174.600 0.296 0.000 2.022 127 S CA 2.643 61.019 58.200 0.292 0.000 4.201 127 S CB -1.424 61.972 63.200 0.326 0.000 0.438 127 S HN 2.760 nan 8.310 nan 0.000 0.618 128 S N 1.181 117.036 115.700 0.258 0.000 2.671 128 S HA 0.376 4.846 4.470 -0.000 0.000 0.220 128 S C 1.373 176.129 174.600 0.261 0.000 0.951 128 S CA 0.615 59.000 58.200 0.309 0.000 0.932 128 S CB -0.347 63.003 63.200 0.249 0.000 0.777 128 S HN 1.697 nan 8.310 nan 0.000 0.508 129 S N -0.374 115.486 115.700 0.266 0.000 2.575 129 S HA 0.188 4.658 4.470 -0.000 0.000 0.215 129 S C 0.488 175.321 174.600 0.388 0.000 0.966 129 S CA -0.388 57.983 58.200 0.285 0.000 0.911 129 S CB -0.269 63.086 63.200 0.259 0.000 0.780 129 S HN 0.451 nan 8.310 nan 0.000 0.514 130 Q N 3.219 123.252 119.800 0.389 0.000 2.295 130 Q HA 0.393 4.732 4.340 -0.000 0.000 0.259 130 Q C 0.139 176.387 176.000 0.415 0.000 0.976 130 Q CA -0.376 55.662 55.803 0.391 0.000 0.923 130 Q CB 0.704 29.702 28.738 0.433 0.000 1.185 130 Q HN 0.661 nan 8.270 nan 0.000 0.410 131 M N 1.936 121.613 119.600 0.129 0.000 2.252 131 M HA 0.143 4.623 4.480 -0.000 0.000 0.333 131 M C -0.632 175.887 176.300 0.364 0.000 1.111 131 M CA 0.271 55.519 55.300 -0.087 0.000 1.140 131 M CB 0.670 32.986 32.600 -0.473 0.000 1.538 131 M HN 0.586 nan 8.290 nan 0.000 0.448 132 W N 0.908 122.232 121.300 0.039 0.000 2.808 132 W HA 0.264 4.924 4.660 -0.000 0.000 0.266 132 W C 0.137 176.663 176.519 0.012 0.000 1.247 132 W CA 0.121 57.495 57.345 0.047 0.000 1.440 132 W CB -0.092 29.406 29.460 0.063 0.000 1.040 132 W HN 0.590 nan 8.180 nan 0.000 0.606 133 Q N -0.796 119.133 119.800 0.214 0.000 2.413 133 Q HA 0.396 4.736 4.340 -0.000 0.000 0.276 133 Q C -2.418 173.593 176.000 0.019 0.000 1.099 133 Q CA -2.154 53.705 55.803 0.093 0.000 0.814 133 Q CB 1.718 30.514 28.738 0.098 0.000 1.379 133 Q HN -0.363 nan 8.270 nan 0.000 0.436 134 P HA 0.026 nan 4.420 nan 0.000 0.267 134 P C -0.980 176.362 177.300 0.070 0.000 1.200 134 P CA 0.152 63.251 63.100 -0.001 0.000 0.772 134 P CB 0.469 32.131 31.700 -0.064 0.000 0.855 135 L N 1.826 123.093 121.223 0.074 0.000 2.282 135 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 135 L C 0.901 177.855 176.870 0.140 0.000 1.033 135 L CA -0.641 54.250 54.840 0.086 0.000 0.807 135 L CB 0.972 43.032 42.059 0.002 0.000 1.209 135 L HN 0.377 nan 8.230 nan 0.000 0.423 136 E N 2.185 122.469 120.200 0.140 0.000 2.360 136 E HA 0.051 4.401 4.350 -0.000 0.000 0.269 136 E C -0.400 176.156 176.600 -0.072 0.000 1.022 136 E CA -0.643 55.726 56.400 -0.053 0.000 0.887 136 E CB 1.133 30.801 29.700 -0.054 0.000 0.990 136 E HN 0.373 nan 8.360 nan 0.000 0.426 137 L N 7.151 128.258 121.223 -0.192 0.000 2.382 137 L HA 0.225 4.564 4.340 -0.000 0.000 0.259 137 L C -1.017 175.809 176.870 -0.074 0.000 1.291 137 L CA 0.697 55.401 54.840 -0.227 0.000 1.176 137 L CB -0.390 41.413 42.059 -0.426 0.000 1.373 137 L HN 0.417 nan 8.230 nan 0.000 0.426 138 I N 1.822 122.443 120.570 0.084 0.000 2.448 138 I HA 0.201 4.370 4.170 -0.000 0.000 0.281 138 I C 0.268 176.544 176.117 0.265 0.000 1.027 138 I CA -0.441 60.960 61.300 0.169 0.000 1.111 138 I CB 1.703 39.757 38.000 0.091 0.000 1.236 138 I HN 0.255 nan 8.210 nan 0.000 0.452 139 S N 4.186 120.100 115.700 0.357 0.000 2.549 139 S HA 0.335 4.805 4.470 -0.000 0.000 0.286 139 S C 1.316 175.988 174.600 0.119 0.000 1.314 139 S CA 1.049 59.392 58.200 0.239 0.000 1.062 139 S CB 0.495 63.709 63.200 0.024 0.000 0.865 139 S HN 1.105 nan 8.310 nan 0.000 0.498 140 G N 3.380 112.235 108.800 0.092 0.000 2.189 140 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 140 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 140 G C 0.070 175.008 174.900 0.064 0.000 0.975 140 G CA 0.765 45.898 45.100 0.056 0.000 0.644 140 G HN 0.834 nan 8.290 nan 0.000 0.537 141 K N 1.262 121.715 120.400 0.087 0.000 2.258 141 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 141 K C -0.488 176.160 176.600 0.079 0.000 1.051 141 K CA -0.722 55.610 56.287 0.076 0.000 0.923 141 K CB 0.332 32.881 32.500 0.081 0.000 1.046 141 K HN 0.061 nan 8.250 nan 0.000 0.474 142 D N 4.057 124.493 120.400 0.059 0.000 2.458 142 D HA -0.026 4.614 4.640 -0.000 0.000 0.243 142 D C -0.361 175.979 176.300 0.066 0.000 1.146 142 D CA 0.746 54.776 54.000 0.052 0.000 0.877 142 D CB 0.871 41.688 40.800 0.027 0.000 1.176 142 D HN 0.470 nan 8.370 nan 0.000 0.461 143 Q N 2.736 122.588 119.800 0.086 0.000 2.907 143 Q HA 0.249 4.589 4.340 -0.000 0.000 0.262 143 Q C -2.349 173.710 176.000 0.098 0.000 0.997 143 Q CA -1.660 54.210 55.803 0.112 0.000 0.797 143 Q CB 1.964 30.800 28.738 0.163 0.000 1.228 143 Q HN 0.233 nan 8.270 nan 0.000 0.466 144 P HA -0.002 nan 4.420 nan 0.000 0.271 144 P C -0.583 176.715 177.300 -0.003 0.000 1.220 144 P CA 0.284 63.370 63.100 -0.023 0.000 0.768 144 P CB 1.098 32.777 31.700 -0.035 0.000 0.848 145 Q N 0.895 120.653 119.800 -0.071 0.000 2.668 145 Q HA 0.293 4.632 4.340 -0.000 0.000 0.298 145 Q C 1.121 176.938 176.000 -0.305 0.000 1.071 145 Q CA -1.083 54.665 55.803 -0.092 0.000 0.789 145 Q CB 1.443 30.205 28.738 0.040 0.000 1.497 145 Q HN -0.036 nan 8.270 nan 0.000 0.460 146 V N 1.019 120.689 119.914 -0.406 0.000 2.343 146 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 146 V C -1.201 174.226 176.094 -1.113 0.000 1.051 146 V CA 2.054 63.991 62.300 -0.605 0.000 1.036 146 V CB -1.281 30.241 31.823 -0.500 0.000 0.654 146 V HN 0.655 nan 8.190 nan 0.000 0.451 147 P HA -0.047 nan 4.420 nan 0.000 0.218 147 P C 0.310 176.948 177.300 -1.103 0.000 1.149 147 P CA 1.594 63.441 63.100 -2.089 0.000 0.817 147 P CB -0.094 30.771 31.700 -1.392 0.000 0.785 148 C N -5.305 113.514 119.300 -0.801 0.000 2.986 148 C HA 0.336 4.796 4.460 -0.000 0.000 0.326 148 C C -1.187 173.433 174.990 -0.618 0.000 1.335 148 C CA -1.672 56.960 59.018 -0.643 0.000 1.223 148 C CB 0.016 27.319 27.740 -0.728 0.000 1.354 148 C HN -0.073 nan 8.230 nan 0.000 0.447 149 I N 1.659 121.942 120.570 -0.478 0.000 2.352 149 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 149 I C -0.474 175.392 176.117 -0.418 0.000 1.036 149 I CA 0.201 61.304 61.300 -0.329 0.000 1.336 149 I CB 0.405 38.294 38.000 -0.184 0.000 1.407 149 I HN 0.419 nan 8.210 nan 0.000 0.497 150 F N 5.207 125.115 119.950 -0.070 0.000 2.379 150 F HA 0.418 4.945 4.527 -0.000 0.000 0.332 150 F C 0.356 176.155 175.800 -0.002 0.000 1.096 150 F CA -0.429 57.547 58.000 -0.040 0.000 1.105 150 F CB 1.310 40.295 39.000 -0.025 0.000 1.189 150 F HN 0.379 nan 8.300 nan 0.000 0.515 151 C N 5.324 124.744 119.300 0.201 0.000 2.431 151 C HA 0.680 5.140 4.460 -0.000 0.000 0.321 151 C C -0.687 174.417 174.990 0.190 0.000 1.202 151 C CA -0.948 58.164 59.018 0.156 0.000 1.398 151 C CB -0.124 27.674 27.740 0.097 0.000 2.047 151 C HN 0.733 nan 8.230 nan 0.000 0.465 152 L N 5.369 126.724 121.223 0.221 0.000 2.275 152 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 152 L C 0.262 177.306 176.870 0.290 0.000 1.046 152 L CA 0.306 55.332 54.840 0.310 0.000 0.805 152 L CB 1.816 44.100 42.059 0.375 0.000 1.193 152 L HN 0.664 nan 8.230 nan 0.000 0.426 153 T N 2.027 116.731 114.554 0.250 0.000 2.876 153 T HA 0.295 4.645 4.350 -0.000 0.000 0.289 153 T C -0.817 173.816 174.700 -0.112 0.000 1.014 153 T CA -0.599 61.541 62.100 0.067 0.000 0.986 153 T CB 2.279 71.152 68.868 0.008 0.000 1.021 153 T HN 0.403 nan 8.240 nan 0.000 0.458 154 E N 2.515 122.422 120.200 -0.488 0.000 2.151 154 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 154 E C -1.067 175.288 176.600 -0.408 0.000 0.936 154 E CA -0.458 55.422 56.400 -0.866 0.000 0.777 154 E CB 1.013 29.728 29.700 -1.642 0.000 1.108 154 E HN 0.683 nan 8.360 nan 0.000 0.401 155 E N 4.082 124.138 120.200 -0.241 0.000 2.260 155 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 155 E C -0.537 175.993 176.600 -0.117 0.000 0.887 155 E CA -0.899 55.412 56.400 -0.147 0.000 0.777 155 E CB 1.487 31.117 29.700 -0.118 0.000 1.205 155 E HN 0.404 nan 8.360 nan 0.000 0.414 156 R N 1.269 121.691 120.500 -0.131 0.000 3.525 156 R HA -0.227 4.112 4.340 -0.000 0.000 0.276 156 R C 0.713 176.944 176.300 -0.115 0.000 1.116 156 R CA 0.911 56.950 56.100 -0.101 0.000 0.745 156 R CB -2.597 27.663 30.300 -0.067 0.000 1.185 156 R HN 1.210 nan 8.270 nan 0.000 0.454 157 G N -0.738 107.960 108.800 -0.170 0.000 2.162 157 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 157 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 157 G C 0.239 175.028 174.900 -0.185 0.000 0.976 157 G CA 0.433 45.442 45.100 -0.152 0.000 0.655 157 G HN 0.444 nan 8.290 nan 0.000 0.533 158 I N -0.620 119.788 120.570 -0.270 0.000 2.441 158 I HA 0.567 4.736 4.170 -0.000 0.000 0.295 158 I C -0.069 175.709 176.117 -0.565 0.000 0.994 158 I CA -1.136 59.951 61.300 -0.354 0.000 1.144 158 I CB 1.169 38.945 38.000 -0.373 0.000 1.314 158 I HN 0.061 nan 8.210 nan 0.000 0.445 159 W N 4.994 125.871 121.300 -0.706 0.000 2.469 159 W HA 0.496 5.155 4.660 -0.001 0.000 0.320 159 W C -0.941 175.054 176.519 -0.873 0.000 1.086 159 W CA -0.242 56.632 57.345 -0.785 0.000 1.211 159 W CB 0.974 29.680 29.460 -1.258 0.000 1.298 159 W HN 0.238 nan 8.180 nan 0.000 0.525 160 Y N 3.501 123.773 120.300 -0.047 0.000 2.350 160 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 160 Y C -0.475 175.500 175.900 0.126 0.000 0.961 160 Y CA -1.218 56.901 58.100 0.032 0.000 1.100 160 Y CB 1.464 39.905 38.460 -0.032 0.000 1.179 160 Y HN 0.121 nan 8.280 nan 0.000 0.454 161 L N 4.887 126.231 121.223 0.202 0.000 2.287 161 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 161 L C -1.154 175.722 176.870 0.009 0.000 1.022 161 L CA -0.100 54.768 54.840 0.047 0.000 0.814 161 L CB 0.435 42.305 42.059 -0.315 0.000 1.217 161 L HN 0.566 nan 8.230 nan 0.000 0.420 162 D N 3.039 123.483 120.400 0.075 0.000 2.477 162 D HA 0.510 5.149 4.640 -0.000 0.000 0.234 162 D C -1.063 175.262 176.300 0.042 0.000 1.048 162 D CA -0.253 53.766 54.000 0.031 0.000 0.959 162 D CB 1.832 42.649 40.800 0.028 0.000 1.408 162 D HN 0.622 nan 8.370 nan 0.000 0.496 163 Q N -0.436 119.330 119.800 -0.056 0.000 2.423 163 Q HA 0.709 5.049 4.340 -0.000 0.000 0.278 163 Q C -1.172 174.688 176.000 -0.232 0.000 1.097 163 Q CA -0.879 54.794 55.803 -0.217 0.000 0.809 163 Q CB 2.115 30.649 28.738 -0.339 0.000 1.391 163 Q HN 0.348 nan 8.270 nan 0.000 0.428 164 I N 2.146 122.526 120.570 -0.317 0.000 2.354 164 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 164 I C -0.369 175.547 176.117 -0.336 0.000 1.007 164 I CA -0.759 60.310 61.300 -0.385 0.000 1.167 164 I CB 1.293 39.050 38.000 -0.405 0.000 1.320 164 I HN 0.482 nan 8.210 nan 0.000 0.458 165 R N 5.195 125.530 120.500 -0.275 0.000 2.573 165 R HA 0.599 4.938 4.340 -0.000 0.000 0.272 165 R C -0.132 176.083 176.300 -0.142 0.000 1.009 165 R CA -0.918 55.067 56.100 -0.191 0.000 1.059 165 R CB 1.173 31.407 30.300 -0.110 0.000 1.112 165 R HN 0.502 nan 8.270 nan 0.000 0.517 166 R N 1.130 121.579 120.500 -0.086 0.000 2.726 166 R HA 0.054 4.393 4.340 -0.000 0.000 0.272 166 R C 0.129 176.427 176.300 -0.004 0.000 1.097 166 R CA -0.531 55.545 56.100 -0.039 0.000 1.198 166 R CB 0.365 30.666 30.300 0.001 0.000 1.114 166 R HN 0.460 nan 8.270 nan 0.000 0.550 167 E N 1.893 122.102 120.200 0.015 0.000 2.418 167 E HA -0.061 4.288 4.350 -0.000 0.000 0.261 167 E C -0.449 176.195 176.600 0.073 0.000 1.070 167 E CA 0.549 56.974 56.400 0.043 0.000 0.931 167 E CB 0.503 30.232 29.700 0.049 0.000 0.954 167 E HN 0.354 nan 8.360 nan 0.000 0.439 168 Q N 1.446 121.299 119.800 0.088 0.000 2.331 168 Q HA 0.250 4.590 4.340 -0.000 0.000 0.267 168 Q C -1.085 175.012 176.000 0.163 0.000 1.006 168 Q CA -0.702 55.163 55.803 0.103 0.000 0.818 168 Q CB 1.673 30.458 28.738 0.078 0.000 1.276 168 Q HN 0.423 nan 8.270 nan 0.000 0.450 169 Y N 4.194 124.514 120.300 0.033 0.000 2.353 169 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 169 Y C -1.130 174.780 175.900 0.017 0.000 0.972 169 Y CA -1.201 56.916 58.100 0.029 0.000 1.157 169 Y CB 0.685 39.168 38.460 0.038 0.000 1.157 169 Y HN 0.470 nan 8.280 nan 0.000 0.495 170 I N 6.751 127.128 120.570 -0.322 0.000 2.321 170 I HA 0.118 4.287 4.170 -0.000 0.000 0.291 170 I C 1.311 177.113 176.117 -0.525 0.000 0.998 170 I CA -0.324 60.806 61.300 -0.284 0.000 1.227 170 I CB 0.908 38.872 38.000 -0.060 0.000 1.368 170 I HN 0.826 nan 8.210 nan 0.000 0.466 171 T N 1.312 115.587 114.554 -0.466 0.000 3.081 171 T HA 0.042 4.392 4.350 -0.000 0.000 0.255 171 T C 0.775 175.406 174.700 -0.115 0.000 1.113 171 T CA 0.220 62.080 62.100 -0.400 0.000 1.082 171 T CB -0.031 68.660 68.868 -0.294 0.000 0.939 171 T HN 0.423 nan 8.240 nan 0.000 0.506 172 N N 1.120 119.807 118.700 -0.022 0.000 2.501 172 N HA 0.351 5.090 4.740 -0.000 0.000 0.245 172 N C 1.176 176.709 175.510 0.038 0.000 0.974 172 N CA 0.214 53.312 53.050 0.080 0.000 0.941 172 N CB 1.592 40.225 38.487 0.244 0.000 1.122 172 N HN 0.421 nan 8.380 nan 0.000 0.507 173 K N 2.495 122.899 120.400 0.006 0.000 2.160 173 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 173 K C 1.761 178.307 176.600 -0.090 0.000 1.047 173 K CA 2.308 58.576 56.287 -0.031 0.000 0.930 173 K CB -1.437 31.051 32.500 -0.020 0.000 0.720 173 K HN 0.757 nan 8.250 nan 0.000 0.450 174 E N -0.683 119.447 120.200 -0.117 0.000 2.409 174 E HA 0.089 4.438 4.350 -0.000 0.000 0.198 174 E C 1.405 177.626 176.600 -0.631 0.000 1.024 174 E CA 1.098 57.297 56.400 -0.336 0.000 0.861 174 E CB -0.563 28.910 29.700 -0.379 0.000 0.788 174 E HN 0.786 nan 8.360 nan 0.000 0.521 175 F N -1.232 118.515 119.950 -0.339 0.000 2.683 175 F HA 0.269 4.796 4.527 -0.001 0.000 0.306 175 F C 1.541 177.045 175.800 -0.494 0.000 1.102 175 F CA -0.515 57.125 58.000 -0.600 0.000 1.244 175 F CB 0.887 39.095 39.000 -1.321 0.000 1.029 175 F HN 0.170 nan 8.300 nan 0.000 0.545 176 L N 0.985 122.107 121.223 -0.167 0.000 2.081 176 L HA -0.159 4.180 4.340 -0.000 0.000 0.212 176 L C 0.709 177.539 176.870 -0.067 0.000 1.080 176 L CA 2.209 56.992 54.840 -0.094 0.000 0.754 176 L CB -0.756 41.268 42.059 -0.059 0.000 0.893 176 L HN 0.117 nan 8.230 nan 0.000 0.433 177 N N -1.340 117.307 118.700 -0.089 0.000 2.401 177 N HA 0.110 4.850 4.740 -0.000 0.000 0.264 177 N C -0.197 175.291 175.510 -0.037 0.000 1.238 177 N CA -0.011 53.012 53.050 -0.044 0.000 0.889 177 N CB 0.365 38.825 38.487 -0.045 0.000 1.196 177 N HN 0.168 nan 8.380 nan 0.000 0.511 178 S N 0.753 116.425 115.700 -0.047 0.000 2.552 178 S HA -0.122 4.348 4.470 -0.000 0.000 0.289 178 S C 1.440 176.139 174.600 0.164 0.000 1.304 178 S CA -0.279 57.938 58.200 0.029 0.000 1.063 178 S CB 0.251 63.516 63.200 0.108 0.000 0.848 178 S HN 0.602 nan 8.310 nan 0.000 0.499 179 H N 3.972 123.102 119.070 0.101 0.000 2.561 179 H HA 0.064 4.619 4.556 -0.001 0.000 0.278 179 H C 1.306 176.719 175.328 0.142 0.000 1.014 179 H CA 0.513 56.622 56.048 0.102 0.000 1.211 179 H CB -0.175 29.635 29.762 0.080 0.000 1.365 179 H HN 0.572 nan 8.280 nan 0.000 0.594 180 L N 0.939 122.471 121.223 0.515 0.000 2.376 180 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 180 L C 0.640 177.678 176.870 0.280 0.000 1.133 180 L CA 0.181 55.243 54.840 0.371 0.000 0.816 180 L CB -0.014 42.311 42.059 0.445 0.000 0.933 180 L HN 0.245 nan 8.230 nan 0.000 0.449 181 L N 1.024 122.412 121.223 0.275 0.000 2.331 181 L HA 0.249 4.589 4.340 -0.000 0.000 0.278 181 L C -2.011 174.950 176.870 0.153 0.000 1.106 181 L CA -1.973 52.995 54.840 0.213 0.000 0.824 181 L CB 0.371 42.553 42.059 0.205 0.000 1.142 181 L HN -0.212 nan 8.230 nan 0.000 0.443 182 P HA 0.025 nan 4.420 nan 0.000 0.268 182 P C -0.086 177.269 177.300 0.091 0.000 1.204 182 P CA -0.274 62.889 63.100 0.104 0.000 0.768 182 P CB 0.534 32.288 31.700 0.090 0.000 0.842 183 K N 3.410 123.861 120.400 0.085 0.000 2.099 183 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 183 K C 0.078 176.715 176.600 0.062 0.000 1.047 183 K CA 0.882 57.213 56.287 0.074 0.000 0.963 183 K CB -0.029 32.515 32.500 0.074 0.000 0.759 183 K HN 0.330 nan 8.250 nan 0.000 0.451 184 K N 1.248 121.685 120.400 0.062 0.000 2.098 184 K HA 0.232 4.552 4.320 -0.000 0.000 0.261 184 K C 0.617 177.235 176.600 0.031 0.000 0.987 184 K CA -0.472 55.849 56.287 0.057 0.000 0.916 184 K CB 1.916 34.457 32.500 0.068 0.000 1.039 184 K HN -0.074 nan 8.250 nan 0.000 0.455 185 K N 0.637 121.049 120.400 0.019 0.000 2.062 185 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 185 K C 0.289 176.782 176.600 -0.179 0.000 1.051 185 K CA 0.988 57.228 56.287 -0.079 0.000 0.941 185 K CB 0.065 32.504 32.500 -0.103 0.000 0.719 185 K HN 0.489 nan 8.250 nan 0.000 0.440 186 H N 1.753 120.796 119.070 -0.046 0.000 2.846 186 H HA 0.160 4.716 4.556 -0.001 0.000 0.278 186 H C -0.246 175.035 175.328 -0.079 0.000 1.117 186 H CA 0.033 56.041 56.048 -0.067 0.000 1.406 186 H CB 0.697 30.420 29.762 -0.065 0.000 1.445 186 H HN 0.081 nan 8.280 nan 0.000 0.469 187 Q N 2.867 122.652 119.800 -0.026 0.000 2.331 187 Q HA 0.266 4.605 4.340 -0.000 0.000 0.267 187 Q C -0.114 175.806 176.000 -0.134 0.000 1.006 187 Q CA -0.774 54.989 55.803 -0.066 0.000 0.818 187 Q CB 2.711 31.434 28.738 -0.025 0.000 1.276 187 Q HN 0.532 nan 8.270 nan 0.000 0.450 188 K N 2.639 122.849 120.400 -0.317 0.000 2.368 188 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 188 K C 0.815 177.268 176.600 -0.244 0.000 1.035 188 K CA 0.130 56.184 56.287 -0.389 0.000 0.973 188 K CB 0.998 32.902 32.500 -0.994 0.000 0.957 188 K HN 0.503 nan 8.250 nan 0.000 0.474 189 I N 2.014 122.498 120.570 -0.143 0.000 3.098 189 I HA 0.056 4.226 4.170 -0.000 0.000 0.241 189 I C 0.090 176.025 176.117 -0.303 0.000 1.081 189 I CA 0.071 61.224 61.300 -0.244 0.000 1.487 189 I CB 0.190 38.023 38.000 -0.278 0.000 1.366 189 I HN 0.575 nan 8.210 nan 0.000 0.463 190 Y N 0.843 121.118 120.300 -0.043 0.000 2.725 190 Y HA 0.685 5.235 4.550 -0.000 0.000 0.333 190 Y C -1.358 174.739 175.900 0.329 0.000 1.242 190 Y CA -2.194 55.987 58.100 0.135 0.000 1.059 190 Y CB 0.546 38.929 38.460 -0.129 0.000 1.306 190 Y HN -0.002 nan 8.280 nan 0.000 0.454 191 L N 0.844 122.384 121.223 0.529 0.000 2.301 191 L HA 1.019 5.359 4.340 -0.000 0.000 0.264 191 L C -0.917 176.237 176.870 0.474 0.000 1.016 191 L CA -1.422 53.486 54.840 0.114 0.000 0.821 191 L CB 1.947 43.570 42.059 -0.728 0.000 1.346 191 L HN 0.930 nan 8.230 nan 0.000 0.429 192 F N -2.241 117.782 119.950 0.121 0.000 2.817 192 F HA 0.901 5.427 4.527 -0.001 0.000 0.317 192 F C -0.723 175.184 175.800 0.177 0.000 1.168 192 F CA -0.085 58.049 58.000 0.224 0.000 0.911 192 F CB 1.179 40.336 39.000 0.262 0.000 1.337 192 F HN 0.867 nan 8.300 nan 0.000 0.464 193 T N -1.249 113.518 114.554 0.354 0.000 2.901 193 T HA 0.538 4.887 4.350 -0.000 0.000 0.293 193 T C -0.222 174.679 174.700 0.335 0.000 1.084 193 T CA -0.921 61.324 62.100 0.243 0.000 1.008 193 T CB 1.760 70.723 68.868 0.158 0.000 1.170 193 T HN 0.866 nan 8.240 nan 0.000 0.509 194 L N 0.100 121.460 121.223 0.228 0.000 2.612 194 L HA 0.280 4.619 4.340 -0.000 0.000 0.230 194 L C 1.245 178.187 176.870 0.119 0.000 1.140 194 L CA 0.047 54.983 54.840 0.160 0.000 0.896 194 L CB -0.322 41.794 42.059 0.095 0.000 1.065 194 L HN 0.785 nan 8.230 nan 0.000 0.447 195 E N 2.545 122.816 120.200 0.119 0.000 2.415 195 E HA 0.082 4.431 4.350 -0.000 0.000 0.260 195 E C -2.139 174.501 176.600 0.067 0.000 1.016 195 E CA -1.826 54.622 56.400 0.079 0.000 0.924 195 E CB 0.727 30.467 29.700 0.066 0.000 0.961 195 E HN -0.003 nan 8.360 nan 0.000 0.459 196 P HA 0.043 nan 4.420 nan 0.000 0.268 196 P C -0.965 176.350 177.300 0.024 0.000 1.204 196 P CA 0.080 63.207 63.100 0.044 0.000 0.768 196 P CB 0.625 32.351 31.700 0.043 0.000 0.842 197 R N 1.075 121.590 120.500 0.025 0.000 2.873 197 R HA 0.677 5.017 4.340 -0.000 0.000 0.264 197 R C 0.268 176.571 176.300 0.005 0.000 1.026 197 R CA -0.545 55.562 56.100 0.012 0.000 1.002 197 R CB 1.020 31.364 30.300 0.073 0.000 1.174 197 R HN 0.460 nan 8.270 nan 0.000 0.488 198 T N -2.880 111.675 114.554 0.001 0.000 2.938 198 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 198 T C 1.141 175.889 174.700 0.080 0.000 1.028 198 T CA -0.739 61.356 62.100 -0.008 0.000 1.005 198 T CB 1.091 69.951 68.868 -0.014 0.000 1.157 198 T HN 0.352 nan 8.240 nan 0.000 0.550 199 I N 0.604 121.196 120.570 0.037 0.000 2.493 199 I HA 0.022 4.191 4.170 -0.000 0.000 0.254 199 I C 2.032 178.240 176.117 0.152 0.000 1.160 199 I CA 1.327 62.695 61.300 0.113 0.000 1.445 199 I CB -0.685 37.304 38.000 -0.017 0.000 1.086 199 I HN 0.740 nan 8.210 nan 0.000 0.433 200 E N 0.492 120.724 120.200 0.055 0.000 2.204 200 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 200 E C 1.625 178.209 176.600 -0.027 0.000 0.990 200 E CA 1.078 57.489 56.400 0.018 0.000 0.821 200 E CB -0.343 29.354 29.700 -0.005 0.000 0.750 200 E HN 0.466 nan 8.360 nan 0.000 0.477 201 D N -0.783 119.564 120.400 -0.089 0.000 2.351 201 D HA -0.111 4.528 4.640 -0.000 0.000 0.216 201 D C 0.396 176.382 176.300 -0.523 0.000 0.968 201 D CA 0.765 54.576 54.000 -0.316 0.000 0.899 201 D CB 0.030 40.558 40.800 -0.452 0.000 0.907 201 D HN 0.271 nan 8.370 nan 0.000 0.514 202 F N -0.380 119.510 119.950 -0.100 0.000 2.682 202 F HA 0.163 4.689 4.527 -0.001 0.000 0.308 202 F C 1.985 177.733 175.800 -0.086 0.000 1.093 202 F CA -0.350 57.579 58.000 -0.118 0.000 1.244 202 F CB 0.467 39.378 39.000 -0.149 0.000 1.052 202 F HN -0.240 nan 8.300 nan 0.000 0.573 203 E N 0.515 120.753 120.200 0.064 0.000 2.077 203 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 203 E C 2.410 179.033 176.600 0.038 0.000 0.989 203 E CA 1.784 58.213 56.400 0.047 0.000 0.800 203 E CB -0.263 29.451 29.700 0.024 0.000 0.746 203 E HN 0.099 nan 8.360 nan 0.000 0.452 204 S N -1.055 114.650 115.700 0.008 0.000 2.368 204 S HA -0.123 4.346 4.470 -0.000 0.000 0.225 204 S C 1.822 176.452 174.600 0.049 0.000 1.030 204 S CA 1.468 59.679 58.200 0.019 0.000 0.999 204 S CB -0.195 62.994 63.200 -0.019 0.000 0.844 204 S HN 0.259 nan 8.310 nan 0.000 0.459 205 M N 1.572 121.178 119.600 0.011 0.000 2.254 205 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 205 M C 1.940 178.273 176.300 0.055 0.000 1.066 205 M CA 1.052 56.368 55.300 0.026 0.000 1.123 205 M CB -1.936 30.638 32.600 -0.044 0.000 1.388 205 M HN 0.401 nan 8.290 nan 0.000 0.425 206 N N 0.174 118.901 118.700 0.045 0.000 2.104 206 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 206 N C 1.406 177.006 175.510 0.150 0.000 1.024 206 N CA 2.187 55.281 53.050 0.073 0.000 0.853 206 N CB -0.013 38.537 38.487 0.106 0.000 1.008 206 N HN 0.267 nan 8.380 nan 0.000 0.424 207 T N -0.889 113.742 114.554 0.128 0.000 2.737 207 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 207 T C 1.483 176.274 174.700 0.152 0.000 1.038 207 T CA 1.237 63.410 62.100 0.123 0.000 1.144 207 T CB -0.685 68.239 68.868 0.093 0.000 0.866 207 T HN 0.329 nan 8.240 nan 0.000 0.434 208 Y N 1.715 122.039 120.300 0.039 0.000 2.114 208 Y HA -0.127 4.423 4.550 -0.000 0.000 0.282 208 Y C 2.010 177.953 175.900 0.073 0.000 1.165 208 Y CA 1.275 59.400 58.100 0.043 0.000 1.148 208 Y CB -0.461 38.013 38.460 0.024 0.000 0.972 208 Y HN 0.120 nan 8.280 nan 0.000 0.504 209 L N -0.242 121.119 121.223 0.229 0.000 2.362 209 L HA -0.206 4.134 4.340 -0.000 0.000 0.219 209 L C 1.984 179.032 176.870 0.297 0.000 1.134 209 L CA 1.188 56.157 54.840 0.215 0.000 0.807 209 L CB -0.370 41.657 42.059 -0.053 0.000 0.927 209 L HN 0.354 nan 8.230 nan 0.000 0.447 210 Q N -1.329 118.613 119.800 0.237 0.000 2.408 210 Q HA -0.034 4.305 4.340 -0.000 0.000 0.205 210 Q C 1.689 177.715 176.000 0.043 0.000 0.919 210 Q CA 1.353 57.252 55.803 0.160 0.000 0.932 210 Q CB 0.466 29.277 28.738 0.122 0.000 1.058 210 Q HN 0.578 nan 8.270 nan 0.000 0.517 211 T N -4.837 109.706 114.554 -0.019 0.000 3.010 211 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 211 T C 0.882 175.492 174.700 -0.150 0.000 0.939 211 T CA -0.154 61.906 62.100 -0.066 0.000 0.910 211 T CB 0.235 69.077 68.868 -0.044 0.000 1.226 211 T HN -0.006 nan 8.240 nan 0.000 0.508 212 S N 3.552 119.054 115.700 -0.331 0.000 2.562 212 S HA 0.274 4.744 4.470 -0.000 0.000 0.281 212 S C -1.197 173.265 174.600 -0.231 0.000 1.333 212 S CA -1.180 56.740 58.200 -0.466 0.000 1.052 212 S CB 1.044 63.508 63.200 -1.228 0.000 0.884 212 S HN 0.208 nan 8.310 nan 0.000 0.506 213 P HA -0.032 nan 4.420 nan 0.000 0.230 213 P C 1.233 178.503 177.300 -0.050 0.000 1.158 213 P CA 0.990 64.051 63.100 -0.066 0.000 0.769 213 P CB -0.464 31.214 31.700 -0.037 0.000 0.807 214 T N -4.204 110.310 114.554 -0.066 0.000 3.085 214 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 214 T C 1.071 175.765 174.700 -0.010 0.000 1.127 214 T CA 0.025 62.119 62.100 -0.010 0.000 1.103 214 T CB -0.784 68.124 68.868 0.067 0.000 0.921 214 T HN 0.016 nan 8.240 nan 0.000 0.510 215 S N 0.927 116.606 115.700 -0.035 0.000 2.455 215 S HA 0.265 4.734 4.470 -0.000 0.000 0.278 215 S C 1.248 175.840 174.600 -0.013 0.000 1.216 215 S CA -0.559 57.654 58.200 0.022 0.000 1.055 215 S CB 0.314 63.572 63.200 0.097 0.000 0.939 215 S HN 0.417 nan 8.310 nan 0.000 0.494 216 S N 4.698 120.305 115.700 -0.155 0.000 2.474 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.235 216 S C 1.001 175.503 174.600 -0.164 0.000 0.997 216 S CA 0.770 58.838 58.200 -0.219 0.000 0.949 216 S CB -0.350 62.634 63.200 -0.361 0.000 0.766 216 S HN 0.827 nan 8.310 nan 0.000 0.517 217 F N 1.428 121.457 119.950 0.133 0.000 2.293 217 F HA 0.114 4.640 4.527 -0.000 0.000 0.300 217 F C 1.828 177.768 175.800 0.233 0.000 1.086 217 F CA 0.179 58.316 58.000 0.228 0.000 1.375 217 F CB -0.644 38.573 39.000 0.363 0.000 1.045 217 F HN 0.199 nan 8.300 nan 0.000 0.516 218 I N -0.402 120.339 120.570 0.284 0.000 2.353 218 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 218 I C 2.035 178.303 176.117 0.252 0.000 1.119 218 I CA 1.752 63.160 61.300 0.180 0.000 1.417 218 I CB -0.638 37.415 38.000 0.089 0.000 1.078 218 I HN 0.158 nan 8.210 nan 0.000 0.421 219 T N -3.502 111.165 114.554 0.190 0.000 3.105 219 T HA 0.182 4.532 4.350 -0.000 0.000 0.253 219 T C 0.436 175.200 174.700 0.107 0.000 1.047 219 T CA -0.142 62.046 62.100 0.145 0.000 0.944 219 T CB -0.078 68.832 68.868 0.070 0.000 1.016 219 T HN 0.024 nan 8.240 nan 0.000 0.544 220 T N 2.509 117.138 114.554 0.124 0.000 2.937 220 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 220 T C -0.492 174.160 174.700 -0.080 0.000 0.991 220 T CA -0.831 61.281 62.100 0.020 0.000 0.990 220 T CB 1.702 70.605 68.868 0.057 0.000 0.991 220 T HN 0.345 nan 8.240 nan 0.000 0.440 221 S N 2.938 118.421 115.700 -0.362 0.000 2.475 221 S HA 0.767 5.237 4.470 -0.000 0.000 0.281 221 S C -0.749 173.852 174.600 0.001 0.000 1.198 221 S CA -0.759 57.205 58.200 -0.394 0.000 1.063 221 S CB 0.351 63.194 63.200 -0.594 0.000 0.972 221 S HN 0.639 nan 8.310 nan 0.000 0.486 222 F N 2.113 122.051 119.950 -0.021 0.000 2.574 222 F HA 0.608 5.134 4.527 -0.001 0.000 0.313 222 F C -1.288 174.541 175.800 0.049 0.000 1.130 222 F CA -0.583 57.452 58.000 0.059 0.000 0.936 222 F CB 1.388 40.524 39.000 0.226 0.000 1.219 222 F HN 0.791 nan 8.300 nan 0.000 0.445 223 C N 3.462 122.523 119.300 -0.398 0.000 2.535 223 C HA 0.839 5.299 4.460 -0.000 0.000 0.319 223 C C -0.681 174.065 174.990 -0.406 0.000 1.171 223 C CA -0.813 57.971 59.018 -0.389 0.000 1.394 223 C CB 1.058 28.209 27.740 -0.982 0.000 1.990 223 C HN 0.880 nan 8.230 nan 0.000 0.466 224 S N 2.364 118.116 115.700 0.086 0.000 2.569 224 S HA 0.915 5.385 4.470 -0.000 0.000 0.280 224 S C -1.442 173.449 174.600 0.486 0.000 1.111 224 S CA -0.660 57.721 58.200 0.301 0.000 0.887 224 S CB 1.817 65.180 63.200 0.272 0.000 1.095 224 S HN 0.753 nan 8.310 nan 0.000 0.476 225 L N 1.544 123.077 121.223 0.517 0.000 2.482 225 L HA 0.522 4.861 4.340 -0.000 0.000 0.263 225 L C -1.214 175.842 176.870 0.310 0.000 0.957 225 L CA -0.283 54.789 54.840 0.387 0.000 0.836 225 L CB 2.235 44.498 42.059 0.340 0.000 1.324 225 L HN 0.822 nan 8.230 nan 0.000 0.406 226 Q N 2.011 121.957 119.800 0.243 0.000 2.260 226 Q HA 0.613 4.953 4.340 -0.000 0.000 0.242 226 Q C -0.186 175.858 176.000 0.074 0.000 0.932 226 Q CA -0.222 55.701 55.803 0.200 0.000 0.891 226 Q CB 1.554 30.356 28.738 0.106 0.000 1.222 226 Q HN 0.778 nan 8.270 nan 0.000 0.453 227 T N -3.181 111.411 114.554 0.064 0.000 2.864 227 T HA 0.467 4.817 4.350 -0.000 0.000 0.289 227 T C -2.224 172.375 174.700 -0.169 0.000 1.082 227 T CA -1.994 60.107 62.100 0.002 0.000 1.009 227 T CB 1.524 70.482 68.868 0.150 0.000 1.234 227 T HN 0.124 nan 8.240 nan 0.000 0.526 228 P HA 0.135 nan 4.420 nan 0.000 0.230 228 P C 0.581 177.998 177.300 0.195 0.000 1.158 228 P CA 0.764 63.785 63.100 -0.133 0.000 0.769 228 P CB 0.125 31.797 31.700 -0.048 0.000 0.807 229 E N -1.854 118.543 120.200 0.329 0.000 2.572 229 E HA 0.339 4.689 4.350 -0.000 0.000 0.220 229 E C 0.962 177.858 176.600 0.493 0.000 0.945 229 E CA -0.007 56.664 56.400 0.452 0.000 1.070 229 E CB 0.942 30.815 29.700 0.288 0.000 1.090 229 E HN 0.151 nan 8.360 nan 0.000 0.506 230 G N 0.447 109.545 108.800 0.497 0.000 2.435 230 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 230 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 230 G C -1.913 173.052 174.900 0.109 0.000 1.240 230 G CA -0.188 44.911 45.100 -0.002 0.000 0.872 230 G HN 0.034 nan 8.290 nan 0.000 0.480 231 V N -0.437 119.312 119.914 -0.276 0.000 2.777 231 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 231 V C -1.885 174.130 176.094 -0.132 0.000 1.112 231 V CA -0.932 61.350 62.300 -0.031 0.000 0.917 231 V CB 1.482 33.361 31.823 0.092 0.000 1.018 231 V HN 0.740 nan 8.190 nan 0.000 0.426 232 Y N 4.488 124.862 120.300 0.123 0.000 2.308 232 Y HA 0.682 5.231 4.550 -0.000 0.000 0.329 232 Y C 0.397 176.403 175.900 0.177 0.000 1.111 232 Y CA -0.081 58.079 58.100 0.100 0.000 1.179 232 Y CB 1.583 39.967 38.460 -0.126 0.000 1.201 232 Y HN 0.729 nan 8.280 nan 0.000 0.483 233 C N 4.698 124.154 119.300 0.260 0.000 2.516 233 C HA 0.457 4.917 4.460 -0.000 0.000 0.338 233 C C -1.062 173.918 174.990 -0.016 0.000 1.132 233 C CA -1.073 57.971 59.018 0.043 0.000 1.310 233 C CB 0.688 28.344 27.740 -0.139 0.000 1.898 233 C HN 0.672 nan 8.230 nan 0.000 0.452 234 L N 5.113 126.248 121.223 -0.146 0.000 2.298 234 L HA 0.807 5.147 4.340 -0.000 0.000 0.284 234 L C -0.807 175.879 176.870 -0.306 0.000 1.013 234 L CA 0.094 54.832 54.840 -0.169 0.000 0.824 234 L CB 1.226 43.184 42.059 -0.168 0.000 1.221 234 L HN 0.505 nan 8.230 nan 0.000 0.418 235 V N 6.771 126.586 119.914 -0.164 0.000 2.349 235 V HA 0.736 4.855 4.120 -0.000 0.000 0.284 235 V C 0.960 177.038 176.094 -0.028 0.000 1.014 235 V CA 0.179 62.435 62.300 -0.073 0.000 0.826 235 V CB 0.220 32.078 31.823 0.059 0.000 1.009 235 V HN 1.103 nan 8.190 nan 0.000 0.431 236 G N 4.738 113.463 108.800 -0.124 0.000 2.602 236 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.310 236 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.310 236 G C 0.344 175.012 174.900 -0.386 0.000 1.183 236 G CA 1.265 46.207 45.100 -0.263 0.000 0.979 236 G HN 0.601 nan 8.290 nan 0.000 0.545 237 F N 0.915 120.892 119.950 0.045 0.000 2.727 237 F HA 0.437 4.964 4.527 -0.001 0.000 0.302 237 F C 1.044 176.883 175.800 0.066 0.000 1.097 237 F CA -0.102 57.929 58.000 0.051 0.000 1.330 237 F CB 0.508 39.546 39.000 0.064 0.000 1.084 237 F HN 0.035 nan 8.300 nan 0.000 0.578 238 I N 2.413 123.099 120.570 0.194 0.000 2.291 238 I HA 0.159 4.328 4.170 -0.000 0.000 0.290 238 I C -0.318 175.814 176.117 0.025 0.000 1.050 238 I CA -1.073 60.312 61.300 0.141 0.000 1.245 238 I CB 0.362 38.490 38.000 0.214 0.000 1.405 238 I HN -0.125 nan 8.210 nan 0.000 0.478 239 L N 8.092 129.321 121.223 0.010 0.000 2.290 239 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 239 L C 0.470 177.257 176.870 -0.138 0.000 1.078 239 L CA 0.393 55.232 54.840 -0.002 0.000 0.815 239 L CB 1.003 43.099 42.059 0.063 0.000 1.162 239 L HN 0.772 nan 8.230 nan 0.000 0.435 240 T N 2.110 116.556 114.554 -0.179 0.000 2.876 240 T HA 0.502 4.852 4.350 -0.000 0.000 0.289 240 T C -1.044 173.556 174.700 -0.168 0.000 1.014 240 T CA -0.595 61.265 62.100 -0.400 0.000 0.986 240 T CB 1.236 69.670 68.868 -0.722 0.000 1.021 240 T HN 0.473 nan 8.240 nan 0.000 0.458 241 Y N 2.107 122.169 120.300 -0.397 0.000 2.376 241 Y HA 0.648 5.197 4.550 -0.000 0.000 0.340 241 Y C -0.333 175.288 175.900 -0.464 0.000 0.965 241 Y CA -1.416 56.369 58.100 -0.525 0.000 1.078 241 Y CB 1.653 39.739 38.460 -0.623 0.000 1.193 241 Y HN 0.951 nan 8.280 nan 0.000 0.452 242 R N 6.196 125.986 120.500 -1.184 0.000 2.393 242 R HA 0.381 4.721 4.340 -0.000 0.000 0.315 242 R C -1.342 174.123 176.300 -1.393 0.000 0.952 242 R CA -0.812 54.660 56.100 -1.047 0.000 0.842 242 R CB 1.021 30.846 30.300 -0.792 0.000 1.163 242 R HN 0.780 nan 8.270 nan 0.000 0.450 243 K N 5.207 125.040 120.400 -0.946 0.000 2.253 243 K HA 0.184 4.504 4.320 -0.000 0.000 0.277 243 K C -1.043 175.389 176.600 -0.280 0.000 1.053 243 K CA -0.478 55.491 56.287 -0.530 0.000 0.892 243 K CB 0.500 32.912 32.500 -0.146 0.000 1.102 243 K HN 0.324 nan 8.250 nan 0.000 0.469 244 F N 3.214 123.111 119.950 -0.088 0.000 2.471 244 F HA 0.044 4.571 4.527 -0.001 0.000 0.353 244 F C 1.264 177.062 175.800 -0.003 0.000 1.113 244 F CA 0.213 58.168 58.000 -0.075 0.000 1.262 244 F CB 0.223 39.133 39.000 -0.150 0.000 1.146 244 F HN 0.754 nan 8.300 nan 0.000 0.578 245 N N 1.855 120.684 118.700 0.216 0.000 2.725 245 N HA -0.323 4.417 4.740 -0.000 0.000 0.251 245 N C 0.594 176.189 175.510 0.140 0.000 1.031 245 N CA 0.735 53.863 53.050 0.130 0.000 0.720 245 N CB -1.577 36.954 38.487 0.073 0.000 0.930 245 N HN 0.659 nan 8.380 nan 0.000 0.543 246 Y N 0.882 121.213 120.300 0.052 0.000 2.114 246 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 246 Y C 1.036 176.959 175.900 0.037 0.000 1.143 246 Y CA 2.330 60.461 58.100 0.051 0.000 1.135 246 Y CB 0.170 38.671 38.460 0.067 0.000 0.980 246 Y HN 0.465 nan 8.280 nan 0.000 0.499 247 K N -1.907 118.349 120.400 -0.241 0.000 2.598 247 K HA 0.421 4.741 4.320 -0.000 0.000 0.271 247 K C -0.439 176.093 176.600 -0.115 0.000 0.947 247 K CA -0.134 55.972 56.287 -0.301 0.000 0.854 247 K CB 0.716 32.874 32.500 -0.569 0.000 1.401 247 K HN 0.155 nan 8.250 nan 0.000 0.415 248 D N 1.116 121.462 120.400 -0.091 0.000 2.723 248 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 248 D C -0.148 176.140 176.300 -0.019 0.000 1.138 248 D CA 0.988 54.958 54.000 -0.050 0.000 0.676 248 D CB -2.029 38.741 40.800 -0.050 0.000 1.069 248 D HN 0.831 nan 8.370 nan 0.000 0.430 249 N N -0.691 117.999 118.700 -0.016 0.000 2.714 249 N HA -0.142 4.598 4.740 -0.000 0.000 0.252 249 N C -0.375 175.149 175.510 0.022 0.000 1.014 249 N CA 1.719 54.767 53.050 -0.003 0.000 0.735 249 N CB -1.379 37.096 38.487 -0.019 0.000 0.924 249 N HN 0.970 nan 8.380 nan 0.000 0.540 250 T N 0.211 114.801 114.554 0.060 0.000 2.886 250 T HA 0.291 4.640 4.350 -0.000 0.000 0.292 250 T C -0.295 174.504 174.700 0.165 0.000 1.012 250 T CA -0.729 61.436 62.100 0.108 0.000 0.982 250 T CB 2.305 71.253 68.868 0.133 0.000 1.018 250 T HN -0.074 nan 8.240 nan 0.000 0.451 251 D N 1.745 122.229 120.400 0.140 0.000 2.283 251 D HA 0.420 5.060 4.640 -0.000 0.000 0.248 251 D C -0.351 176.007 176.300 0.098 0.000 1.072 251 D CA -0.393 53.671 54.000 0.107 0.000 0.929 251 D CB 1.240 42.066 40.800 0.043 0.000 1.182 251 D HN 0.326 nan 8.370 nan 0.000 0.433 252 L N 1.316 122.530 121.223 -0.016 0.000 2.322 252 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 252 L C -1.399 175.315 176.870 -0.259 0.000 1.014 252 L CA -0.574 54.181 54.840 -0.142 0.000 0.815 252 L CB 1.350 43.175 42.059 -0.390 0.000 1.247 252 L HN 0.062 nan 8.230 nan 0.000 0.421 253 V N 4.218 123.988 119.914 -0.240 0.000 2.483 253 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 253 V C -0.560 175.435 176.094 -0.165 0.000 1.027 253 V CA -0.701 61.453 62.300 -0.242 0.000 0.855 253 V CB 1.604 33.345 31.823 -0.136 0.000 0.995 253 V HN 0.764 nan 8.190 nan 0.000 0.424 254 E N 3.920 123.994 120.200 -0.210 0.000 2.204 254 E HA 0.679 5.029 4.350 -0.000 0.000 0.276 254 E C -1.542 174.934 176.600 -0.207 0.000 0.974 254 E CA -0.423 55.917 56.400 -0.099 0.000 0.815 254 E CB 2.257 31.927 29.700 -0.049 0.000 1.119 254 E HN 0.534 nan 8.360 nan 0.000 0.393 255 F N 1.330 121.133 119.950 -0.245 0.000 2.551 255 F HA 0.439 4.966 4.527 -0.001 0.000 0.316 255 F C 0.016 175.609 175.800 -0.345 0.000 1.089 255 F CA -0.888 56.838 58.000 -0.457 0.000 0.915 255 F CB 2.179 40.533 39.000 -1.077 0.000 1.186 255 F HN 0.182 nan 8.300 nan 0.000 0.456 256 K N 1.429 121.761 120.400 -0.113 0.000 2.535 256 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 256 K C -1.456 175.177 176.600 0.056 0.000 0.942 256 K CA -0.520 55.772 56.287 0.008 0.000 0.798 256 K CB 1.931 34.451 32.500 0.033 0.000 1.267 256 K HN 0.627 nan 8.250 nan 0.000 0.434 257 T N 4.826 119.482 114.554 0.170 0.000 2.761 257 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 257 T C 0.121 174.913 174.700 0.153 0.000 0.934 257 T CA -0.341 61.885 62.100 0.210 0.000 1.091 257 T CB 0.091 69.107 68.868 0.248 0.000 0.896 257 T HN 0.341 nan 8.240 nan 0.000 0.515 258 L N 3.418 124.754 121.223 0.187 0.000 2.357 258 L HA 0.446 4.786 4.340 -0.000 0.000 0.273 258 L C 1.437 178.402 176.870 0.157 0.000 1.080 258 L CA -1.069 53.873 54.840 0.171 0.000 0.803 258 L CB 0.944 43.123 42.059 0.200 0.000 1.174 258 L HN 0.678 nan 8.230 nan 0.000 0.443 259 T N -2.508 112.102 114.554 0.093 0.000 2.828 259 T HA 0.122 4.472 4.350 -0.000 0.000 0.290 259 T C 0.934 175.721 174.700 0.146 0.000 1.019 259 T CA -0.653 61.468 62.100 0.036 0.000 1.031 259 T CB 1.023 69.901 68.868 0.018 0.000 1.001 259 T HN 0.645 nan 8.240 nan 0.000 0.531 260 E N 0.737 121.004 120.200 0.112 0.000 2.058 260 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 260 E C 2.366 179.058 176.600 0.153 0.000 0.997 260 E CA 1.700 58.249 56.400 0.248 0.000 0.801 260 E CB -0.271 29.532 29.700 0.171 0.000 0.746 260 E HN 0.832 nan 8.360 nan 0.000 0.450 261 E N 1.000 121.253 120.200 0.088 0.000 2.118 261 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 261 E C 1.858 178.494 176.600 0.059 0.000 0.992 261 E CA 1.229 57.665 56.400 0.060 0.000 0.804 261 E CB -0.525 29.197 29.700 0.037 0.000 0.741 261 E HN 0.492 nan 8.360 nan 0.000 0.458 262 E N 0.012 120.256 120.200 0.072 0.000 2.274 262 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 262 E C 2.142 178.784 176.600 0.070 0.000 0.996 262 E CA 0.664 57.103 56.400 0.064 0.000 0.840 262 E CB -0.060 29.681 29.700 0.068 0.000 0.772 262 E HN 0.208 nan 8.360 nan 0.000 0.491 263 V N 1.508 121.480 119.914 0.096 0.000 2.295 263 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 263 V C 2.374 178.491 176.094 0.037 0.000 1.049 263 V CA 2.129 64.468 62.300 0.066 0.000 1.024 263 V CB -0.418 31.433 31.823 0.047 0.000 0.648 263 V HN 0.323 nan 8.190 nan 0.000 0.447 264 E N 0.243 120.464 120.200 0.034 0.000 2.085 264 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 264 E C 2.249 178.858 176.600 0.016 0.000 0.994 264 E CA 1.781 58.193 56.400 0.019 0.000 0.801 264 E CB 0.026 29.737 29.700 0.018 0.000 0.743 264 E HN 0.687 nan 8.360 nan 0.000 0.453 265 E N -0.463 119.747 120.200 0.016 0.000 2.072 265 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 265 E C 2.203 178.800 176.600 -0.004 0.000 0.985 265 E CA 0.997 57.399 56.400 0.002 0.000 0.801 265 E CB -0.658 29.042 29.700 -0.000 0.000 0.750 265 E HN 0.277 nan 8.360 nan 0.000 0.452 266 V N 1.111 121.034 119.914 0.015 0.000 2.295 266 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 266 V C 2.471 178.621 176.094 0.092 0.000 1.049 266 V CA 1.812 64.123 62.300 0.019 0.000 1.024 266 V CB -0.608 31.250 31.823 0.058 0.000 0.648 266 V HN 0.337 nan 8.190 nan 0.000 0.447 267 L N -0.209 121.089 121.223 0.125 0.000 2.012 267 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 267 L C 2.591 179.529 176.870 0.112 0.000 1.073 267 L CA 2.216 57.159 54.840 0.173 0.000 0.748 267 L CB -0.637 41.448 42.059 0.044 0.000 0.891 267 L HN 0.339 nan 8.230 nan 0.000 0.431 268 K N 0.007 120.426 120.400 0.031 0.000 2.002 268 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 268 K C 1.912 178.485 176.600 -0.045 0.000 1.048 268 K CA 1.767 58.050 56.287 -0.007 0.000 0.930 268 K CB 0.051 32.540 32.500 -0.018 0.000 0.714 268 K HN 0.275 nan 8.250 nan 0.000 0.438 269 N N 0.223 118.875 118.700 -0.079 0.000 2.290 269 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 269 N C 1.884 177.245 175.510 -0.248 0.000 1.016 269 N CA 0.973 53.941 53.050 -0.136 0.000 0.871 269 N CB 0.095 38.505 38.487 -0.128 0.000 0.987 269 N HN 0.235 nan 8.380 nan 0.000 0.431 270 I N -0.704 119.644 120.570 -0.370 0.000 2.429 270 I HA -0.040 4.130 4.170 -0.000 0.000 0.247 270 I C 0.944 176.627 176.117 -0.722 0.000 1.099 270 I CA 0.775 61.621 61.300 -0.756 0.000 1.422 270 I CB 0.046 37.304 38.000 -1.238 0.000 1.112 270 I HN -0.098 nan 8.210 nan 0.000 0.430 271 F N 0.793 120.634 119.950 -0.182 0.000 2.746 271 F HA 0.156 4.683 4.527 -0.000 0.000 0.297 271 F C 0.660 176.408 175.800 -0.088 0.000 1.113 271 F CA -0.116 57.818 58.000 -0.111 0.000 1.367 271 F CB 0.080 39.029 39.000 -0.085 0.000 1.111 271 F HN -0.173 nan 8.300 nan 0.000 0.590 272 K N 0.683 121.103 120.400 0.033 0.000 3.071 272 K HA -0.203 4.117 4.320 -0.000 0.000 0.265 272 K C -0.502 176.102 176.600 0.006 0.000 1.060 272 K CA 0.505 56.791 56.287 -0.002 0.000 0.767 272 K CB -2.580 29.905 32.500 -0.026 0.000 1.241 272 K HN 0.358 nan 8.250 nan 0.000 0.486 273 I N 1.027 121.618 120.570 0.035 0.000 2.354 273 I HA 0.135 4.304 4.170 -0.000 0.000 0.292 273 I C 0.152 176.258 176.117 -0.019 0.000 0.989 273 I CA -0.459 60.837 61.300 -0.008 0.000 1.188 273 I CB 1.793 39.787 38.000 -0.010 0.000 1.342 273 I HN -0.045 nan 8.210 nan 0.000 0.457 274 S N 7.132 122.807 115.700 -0.041 0.000 2.519 274 S HA 0.604 5.073 4.470 -0.000 0.000 0.309 274 S C -0.427 174.149 174.600 -0.040 0.000 1.100 274 S CA -0.659 57.520 58.200 -0.034 0.000 1.059 274 S CB 1.369 64.549 63.200 -0.033 0.000 1.008 274 S HN 0.343 nan 8.310 nan 0.000 0.478 275 L N 2.025 123.231 121.223 -0.029 0.000 2.325 275 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 275 L C 1.445 178.305 176.870 -0.017 0.000 1.054 275 L CA -0.628 54.197 54.840 -0.024 0.000 0.804 275 L CB 0.990 43.037 42.059 -0.020 0.000 1.200 275 L HN 0.893 nan 8.230 nan 0.000 0.436 276 G N 2.321 111.112 108.800 -0.015 0.000 2.880 276 G HA2 0.120 4.079 3.960 -0.000 0.000 0.209 276 G HA3 0.120 4.079 3.960 -0.000 0.000 0.209 276 G C 0.687 175.581 174.900 -0.009 0.000 1.157 276 G CA -0.059 45.034 45.100 -0.012 0.000 0.779 276 G HN 0.515 nan 8.290 nan 0.000 0.539 277 R N -0.993 119.502 120.500 -0.009 0.000 2.888 277 R HA 0.290 4.630 4.340 -0.000 0.000 0.264 277 R C -1.170 175.129 176.300 -0.002 0.000 1.045 277 R CA -0.995 55.101 56.100 -0.006 0.000 0.962 277 R CB 0.746 31.040 30.300 -0.011 0.000 1.210 277 R HN 0.066 nan 8.270 nan 0.000 0.479 278 N N 0.935 119.637 118.700 0.004 0.000 2.483 278 N HA 0.046 4.786 4.740 -0.000 0.000 0.264 278 N C -1.061 174.458 175.510 0.015 0.000 1.197 278 N CA -0.154 52.903 53.050 0.012 0.000 0.927 278 N CB 0.484 38.982 38.487 0.017 0.000 1.065 278 N HN 0.317 nan 8.380 nan 0.000 0.461 279 L N 4.202 125.434 121.223 0.016 0.000 2.325 279 L HA 0.495 4.835 4.340 -0.000 0.000 0.279 279 L C -1.015 175.872 176.870 0.028 0.000 1.054 279 L CA -0.512 54.338 54.840 0.017 0.000 0.804 279 L CB 1.444 43.497 42.059 -0.011 0.000 1.200 279 L HN 0.366 nan 8.230 nan 0.000 0.436 280 V N 6.683 126.625 119.914 0.046 0.000 2.257 280 V HA 0.378 4.497 4.120 -0.000 0.000 0.269 280 V C -2.126 173.955 176.094 -0.022 0.000 1.040 280 V CA -1.455 60.877 62.300 0.052 0.000 0.813 280 V CB 0.710 32.584 31.823 0.085 0.000 1.065 280 V HN 0.743 nan 8.190 nan 0.000 0.457 281 P HA 0.300 nan 4.420 nan 0.000 0.271 281 P C -0.640 176.488 177.300 -0.287 0.000 1.218 281 P CA -0.161 62.687 63.100 -0.419 0.000 0.780 281 P CB 0.628 31.751 31.700 -0.963 0.000 0.901 282 K N 3.638 123.864 120.400 -0.290 0.000 2.443 282 K HA 0.292 4.612 4.320 -0.000 0.000 0.252 282 K C -1.983 174.581 176.600 -0.060 0.000 0.933 282 K CA -1.751 54.475 56.287 -0.101 0.000 0.792 282 K CB 2.271 34.732 32.500 -0.065 0.000 1.185 282 K HN 0.217 nan 8.250 nan 0.000 0.425 283 P HA -0.136 nan 4.420 nan 0.000 0.219 283 P C 0.579 177.952 177.300 0.122 0.000 1.150 283 P CA 1.052 64.236 63.100 0.140 0.000 0.814 283 P CB 0.262 32.097 31.700 0.224 0.000 0.787 284 G N 1.567 110.415 108.800 0.079 0.000 2.760 284 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 284 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 284 G C -0.475 174.434 174.900 0.015 0.000 1.359 284 G CA 0.176 45.294 45.100 0.029 0.000 0.861 284 G HN 0.400 nan 8.290 nan 0.000 0.541 285 D N -1.174 119.173 120.400 -0.089 0.000 2.571 285 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 285 D C 1.486 177.586 176.300 -0.334 0.000 1.267 285 D CA 0.875 54.812 54.000 -0.105 0.000 0.823 285 D CB -0.064 40.725 40.800 -0.019 0.000 1.056 285 D HN 2.295 nan 8.370 nan 0.000 0.494 286 G N 0.006 108.409 108.800 -0.662 0.000 2.143 286 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.249 286 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.249 286 G C 1.198 175.977 174.900 -0.202 0.000 0.981 286 G CA 0.436 45.191 45.100 -0.574 0.000 0.665 286 G HN 0.327 nan 8.290 nan 0.000 0.528 287 S N -0.649 114.950 115.700 -0.168 0.000 2.406 287 S HA 0.201 4.670 4.470 -0.000 0.000 0.228 287 S C 1.088 175.610 174.600 -0.130 0.000 1.020 287 S CA 0.668 58.791 58.200 -0.129 0.000 0.965 287 S CB 0.008 63.121 63.200 -0.145 0.000 0.798 287 S HN 0.492 nan 8.310 nan 0.000 0.488 288 L N 2.962 124.107 121.223 -0.130 0.000 2.276 288 L HA 0.359 4.698 4.340 -0.000 0.000 0.286 288 L C 0.221 177.142 176.870 0.085 0.000 1.024 288 L CA -0.643 54.116 54.840 -0.134 0.000 0.826 288 L CB 1.144 43.020 42.059 -0.306 0.000 1.211 288 L HN 0.114 nan 8.230 nan 0.000 0.422 289 T N 0.222 114.842 114.554 0.110 0.000 2.934 289 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 289 T C 0.341 175.203 174.700 0.269 0.000 1.005 289 T CA -0.834 61.375 62.100 0.182 0.000 1.041 289 T CB 1.859 70.810 68.868 0.139 0.000 1.042 289 T HN 0.450 nan 8.240 nan 0.000 0.505 290 I N 0.000 120.696 120.570 0.211 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.388 61.300 0.147 0.000 1.566 290 I CB 0.000 38.004 38.000 0.007 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494