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 3fra_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.751 174.700 0.085 0.000 1.109 1 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 1 T CB 0.000 68.639 68.868 -0.381 0.000 0.612 2 L N 2.784 124.064 121.223 0.095 0.000 2.343 2 L HA 0.828 5.167 4.340 -0.001 0.000 0.278 2 L C -0.816 176.130 176.870 0.126 0.000 0.996 2 L CA 0.042 54.940 54.840 0.096 0.000 0.831 2 L CB 1.403 43.543 42.059 0.136 0.000 1.232 2 L HN 0.786 nan 8.230 nan 0.000 0.413 3 S N 4.938 120.670 115.700 0.052 0.000 2.542 3 S HA 0.639 5.108 4.470 -0.001 0.000 0.293 3 S C -0.384 174.359 174.600 0.239 0.000 1.089 3 S CA -0.570 57.734 58.200 0.173 0.000 0.961 3 S CB 1.792 65.135 63.200 0.238 0.000 1.062 3 S HN 0.506 nan 8.310 nan 0.000 0.483 4 I N 2.339 123.085 120.570 0.292 0.000 2.428 4 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 4 I C -1.013 175.330 176.117 0.377 0.000 1.019 4 I CA -0.506 60.997 61.300 0.338 0.000 1.351 4 I CB 0.920 39.075 38.000 0.258 0.000 1.412 4 I HN 0.320 nan 8.210 nan 0.000 0.513 5 L N 8.379 129.848 121.223 0.410 0.000 2.325 5 L HA 0.661 5.000 4.340 -0.001 0.000 0.281 5 L C -0.831 176.152 176.870 0.188 0.000 1.004 5 L CA -0.332 54.683 54.840 0.292 0.000 0.823 5 L CB 1.455 43.685 42.059 0.285 0.000 1.236 5 L HN 0.350 nan 8.230 nan 0.000 0.415 6 V N 3.959 123.874 119.914 0.002 0.000 2.969 6 V HA 0.897 5.017 4.120 -0.001 0.000 0.304 6 V C -1.246 174.773 176.094 -0.125 0.000 1.192 6 V CA -0.203 62.004 62.300 -0.154 0.000 0.962 6 V CB 2.238 33.636 31.823 -0.709 0.000 1.045 6 V HN 0.930 nan 8.190 nan 0.000 0.428 7 A N 4.195 127.002 122.820 -0.021 0.000 2.318 7 A HA 0.962 5.281 4.320 -0.001 0.000 0.317 7 A C -0.988 176.646 177.584 0.082 0.000 1.159 7 A CA -0.162 51.865 52.037 -0.017 0.000 0.799 7 A CB 0.789 19.870 19.000 0.135 0.000 1.194 7 A HN 1.776 nan 8.150 nan 0.000 0.479 8 H N 0.247 119.220 119.070 -0.161 0.000 2.961 8 H HA 0.711 5.266 4.556 -0.002 0.000 0.371 8 H C -0.793 174.405 175.328 -0.217 0.000 1.190 8 H CA -0.598 55.400 56.048 -0.083 0.000 1.138 8 H CB 1.169 30.893 29.762 -0.065 0.000 1.816 8 H HN 0.513 nan 8.280 nan 0.000 0.551 9 D N 1.542 122.000 120.400 0.097 0.000 2.507 9 D HA 0.057 4.697 4.640 -0.001 0.000 0.280 9 D C 0.961 177.407 176.300 0.243 0.000 1.219 9 D CA -0.808 53.214 54.000 0.036 0.000 1.085 9 D CB 0.578 41.479 40.800 0.168 0.000 1.134 9 D HN 0.595 nan 8.370 nan 0.000 0.583 10 L N -1.330 119.996 121.223 0.172 0.000 2.376 10 L HA -0.055 4.284 4.340 -0.001 0.000 0.219 10 L C 1.639 178.611 176.870 0.170 0.000 1.133 10 L CA 0.951 55.882 54.840 0.152 0.000 0.816 10 L CB -0.387 41.729 42.059 0.094 0.000 0.933 10 L HN 0.332 nan 8.230 nan 0.000 0.449 11 Q N -0.588 119.336 119.800 0.206 0.000 2.172 11 Q HA 0.224 4.563 4.340 -0.001 0.000 0.217 11 Q C 0.043 176.228 176.000 0.309 0.000 0.832 11 Q CA -0.237 55.705 55.803 0.230 0.000 1.010 11 Q CB 0.786 29.681 28.738 0.261 0.000 1.133 11 Q HN 0.168 nan 8.270 nan 0.000 0.489 12 R N -0.517 120.118 120.500 0.225 0.000 3.872 12 R HA -0.132 4.207 4.340 -0.001 0.000 0.341 12 R C -0.606 175.763 176.300 0.116 0.000 1.172 12 R CA 0.118 56.275 56.100 0.095 0.000 0.901 12 R CB -1.946 28.403 30.300 0.081 0.000 1.422 12 R HN 0.078 nan 8.270 nan 0.000 0.523 13 V N 1.710 121.594 119.914 -0.050 0.000 2.655 13 V HA -0.009 4.111 4.120 -0.001 0.000 0.300 13 V C 1.719 177.852 176.094 0.065 0.000 1.044 13 V CA 1.338 63.419 62.300 -0.366 0.000 1.095 13 V CB 0.938 32.625 31.823 -0.226 0.000 0.952 13 V HN 0.381 nan 8.190 nan 0.000 0.485 14 I N 1.223 121.779 120.570 -0.024 0.000 4.592 14 I HA 0.661 4.831 4.170 -0.001 0.000 0.329 14 I C 0.738 176.773 176.117 -0.137 0.000 1.309 14 I CA 0.200 61.568 61.300 0.112 0.000 1.243 14 I CB 0.771 38.903 38.000 0.219 0.000 1.241 14 I HN 0.599 nan 8.210 nan 0.000 0.434 15 G N 0.985 109.686 108.800 -0.166 0.000 2.733 15 G HA2 0.597 4.556 3.960 -0.001 0.000 0.297 15 G HA3 0.597 4.556 3.960 -0.001 0.000 0.297 15 G C -2.135 172.752 174.900 -0.021 0.000 1.422 15 G CA -0.459 44.551 45.100 -0.149 0.000 0.942 15 G HN 0.094 nan 8.290 nan 0.000 0.510 16 F N 1.115 120.940 119.950 -0.208 0.000 2.585 16 F HA 0.437 4.963 4.527 -0.002 0.000 0.319 16 F C 0.550 176.293 175.800 -0.094 0.000 1.165 16 F CA -0.552 57.377 58.000 -0.119 0.000 0.949 16 F CB 1.643 40.586 39.000 -0.096 0.000 1.218 16 F HN 0.742 nan 8.300 nan 0.000 0.453 17 E N 4.680 124.493 120.200 -0.646 0.000 2.228 17 E HA -0.349 4.000 4.350 -0.001 0.000 0.213 17 E C -0.093 176.346 176.600 -0.268 0.000 1.282 17 E CA 0.805 56.890 56.400 -0.525 0.000 0.707 17 E CB -1.123 28.146 29.700 -0.718 0.000 1.150 17 E HN 0.807 nan 8.360 nan 0.000 0.362 18 N N -0.868 117.723 118.700 -0.181 0.000 2.828 18 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 18 N C -0.361 175.072 175.510 -0.127 0.000 1.044 18 N CA 1.724 54.699 53.050 -0.125 0.000 0.851 18 N CB -0.496 37.927 38.487 -0.107 0.000 1.136 18 N HN 0.542 nan 8.380 nan 0.000 0.572 19 Q N -0.425 119.287 119.800 -0.147 0.000 2.495 19 Q HA 0.530 4.869 4.340 -0.001 0.000 0.283 19 Q C 0.075 175.930 176.000 -0.242 0.000 1.097 19 Q CA -0.904 54.804 55.803 -0.159 0.000 0.836 19 Q CB 1.554 30.216 28.738 -0.126 0.000 1.426 19 Q HN 0.159 nan 8.270 nan 0.000 0.459 20 L N 2.145 123.167 121.223 -0.336 0.000 2.331 20 L HA 0.165 4.504 4.340 -0.001 0.000 0.278 20 L C -1.592 174.863 176.870 -0.691 0.000 1.106 20 L CA -1.377 53.056 54.840 -0.678 0.000 0.824 20 L CB 0.331 41.960 42.059 -0.717 0.000 1.142 20 L HN 0.394 nan 8.230 nan 0.000 0.443 21 P HA -0.073 nan 4.420 nan 0.000 0.226 21 P C -0.975 176.155 177.300 -0.283 0.000 1.153 21 P CA 0.699 63.522 63.100 -0.462 0.000 0.777 21 P CB 0.076 31.525 31.700 -0.419 0.000 0.794 22 W N -1.843 119.317 121.300 -0.235 0.000 2.781 22 W HA 0.605 5.264 4.660 -0.001 0.000 0.345 22 W C -0.739 175.776 176.519 -0.006 0.000 1.085 22 W CA -1.305 55.946 57.345 -0.158 0.000 1.198 22 W CB -0.038 29.165 29.460 -0.428 0.000 1.423 22 W HN -0.199 nan 8.180 nan 0.000 0.532 23 H N 2.582 121.781 119.070 0.214 0.000 2.623 23 H HA 0.582 5.138 4.556 -0.001 0.000 0.299 23 H C -1.595 173.811 175.328 0.130 0.000 1.052 23 H CA -0.983 55.144 56.048 0.132 0.000 1.231 23 H CB 0.944 30.754 29.762 0.080 0.000 1.389 23 H HN 0.509 nan 8.280 nan 0.000 0.469 24 L N 8.840 129.948 121.223 -0.191 0.000 2.534 24 L HA 0.355 4.695 4.340 -0.001 0.000 0.259 24 L C -2.236 174.492 176.870 -0.236 0.000 1.108 24 L CA -1.753 52.937 54.840 -0.250 0.000 0.905 24 L CB 1.786 43.713 42.059 -0.219 0.000 1.138 24 L HN 0.504 nan 8.230 nan 0.000 0.475 25 P HA -0.118 nan 4.420 nan 0.000 0.216 25 P C 1.019 178.292 177.300 -0.044 0.000 1.153 25 P CA 1.536 64.547 63.100 -0.148 0.000 0.858 25 P CB 0.210 31.832 31.700 -0.130 0.000 0.789 26 N N -0.551 118.124 118.700 -0.041 0.000 2.037 26 N HA -0.255 4.484 4.740 -0.001 0.000 0.196 26 N C 1.593 177.203 175.510 0.167 0.000 1.034 26 N CA 1.578 54.679 53.050 0.085 0.000 0.861 26 N CB -0.632 37.952 38.487 0.163 0.000 1.039 26 N HN 0.205 nan 8.380 nan 0.000 0.427 27 D N 0.791 121.259 120.400 0.113 0.000 2.123 27 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 27 D C 1.941 178.349 176.300 0.180 0.000 0.992 27 D CA 0.927 55.063 54.000 0.227 0.000 0.833 27 D CB -0.057 40.804 40.800 0.102 0.000 0.954 27 D HN 0.220 nan 8.370 nan 0.000 0.455 28 L N -0.284 120.999 121.223 0.100 0.000 2.109 28 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 28 L C 2.560 179.468 176.870 0.062 0.000 1.086 28 L CA 0.921 55.810 54.840 0.082 0.000 0.760 28 L CB -0.333 41.762 42.059 0.060 0.000 0.910 28 L HN -0.000 nan 8.230 nan 0.000 0.437 29 K N -0.996 119.438 120.400 0.056 0.000 2.057 29 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 29 K C 2.123 178.737 176.600 0.024 0.000 1.049 29 K CA 1.227 57.533 56.287 0.032 0.000 0.931 29 K CB -0.270 32.248 32.500 0.031 0.000 0.714 29 K HN 0.382 nan 8.250 nan 0.000 0.440 30 H N 0.260 119.272 119.070 -0.096 0.000 2.267 30 H HA -0.150 4.405 4.556 -0.001 0.000 0.297 30 H C 2.045 177.265 175.328 -0.182 0.000 1.080 30 H CA 1.683 57.604 56.048 -0.211 0.000 1.278 30 H CB 0.100 29.692 29.762 -0.284 0.000 1.365 30 H HN -0.062 nan 8.280 nan 0.000 0.489 31 V N 1.570 121.427 119.914 -0.095 0.000 2.250 31 V HA -0.341 3.779 4.120 -0.001 0.000 0.250 31 V C 2.666 178.643 176.094 -0.196 0.000 1.060 31 V CA 2.164 64.381 62.300 -0.139 0.000 1.030 31 V CB -0.584 31.284 31.823 0.076 0.000 0.643 31 V HN 0.415 nan 8.190 nan 0.000 0.445 32 K N -0.115 120.222 120.400 -0.105 0.000 1.987 32 K HA -0.306 4.013 4.320 -0.001 0.000 0.216 32 K C 2.297 178.800 176.600 -0.161 0.000 1.051 32 K CA 2.381 58.601 56.287 -0.111 0.000 0.942 32 K CB -0.309 32.158 32.500 -0.054 0.000 0.722 32 K HN 0.377 nan 8.250 nan 0.000 0.444 33 K N 1.077 121.384 120.400 -0.155 0.000 2.034 33 K HA -0.154 4.166 4.320 -0.001 0.000 0.214 33 K C 2.175 178.637 176.600 -0.230 0.000 1.051 33 K CA 1.485 57.679 56.287 -0.155 0.000 0.931 33 K CB -0.339 32.084 32.500 -0.129 0.000 0.715 33 K HN 0.115 nan 8.250 nan 0.000 0.446 34 L N 0.314 121.288 121.223 -0.415 0.000 2.042 34 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 34 L C 2.130 178.660 176.870 -0.567 0.000 1.076 34 L CA 1.844 56.327 54.840 -0.595 0.000 0.749 34 L CB -0.368 41.107 42.059 -0.973 0.000 0.893 34 L HN 0.430 nan 8.230 nan 0.000 0.432 35 S N -3.286 112.087 115.700 -0.546 0.000 2.539 35 S HA 0.068 4.537 4.470 -0.001 0.000 0.221 35 S C 0.769 175.333 174.600 -0.059 0.000 0.987 35 S CA -0.463 57.452 58.200 -0.476 0.000 0.929 35 S CB -0.267 62.544 63.200 -0.650 0.000 0.832 35 S HN 0.184 nan 8.310 nan 0.000 0.492 36 T N 2.968 117.488 114.554 -0.057 0.000 2.866 36 T HA 0.413 4.762 4.350 -0.001 0.000 0.293 36 T C 1.354 175.994 174.700 -0.099 0.000 1.005 36 T CA 1.043 63.111 62.100 -0.055 0.000 1.162 36 T CB 0.064 68.895 68.868 -0.061 0.000 0.968 36 T HN 1.005 nan 8.240 nan 0.000 0.530 37 G N 2.245 110.946 108.800 -0.166 0.000 2.143 37 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.249 37 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.249 37 G C -0.020 174.619 174.900 -0.435 0.000 0.981 37 G CA 0.540 45.460 45.100 -0.300 0.000 0.665 37 G HN 0.887 nan 8.290 nan 0.000 0.528 38 H N -1.173 117.912 119.070 0.026 0.000 3.690 38 H HA 0.782 5.337 4.556 -0.001 0.000 0.330 38 H C -0.230 175.125 175.328 0.045 0.000 1.693 38 H CA -0.075 56.024 56.048 0.084 0.000 1.349 38 H CB 1.154 31.051 29.762 0.226 0.000 1.539 38 H HN 0.123 nan 8.280 nan 0.000 0.757 39 T N 1.734 116.434 114.554 0.243 0.000 2.824 39 T HA 0.443 4.792 4.350 -0.001 0.000 0.282 39 T C -0.800 173.956 174.700 0.094 0.000 0.993 39 T CA -0.722 61.437 62.100 0.098 0.000 0.967 39 T CB 0.568 69.472 68.868 0.060 0.000 0.960 39 T HN 0.182 nan 8.240 nan 0.000 0.441 40 L N 3.168 124.376 121.223 -0.025 0.000 2.296 40 L HA 0.650 4.989 4.340 -0.001 0.000 0.286 40 L C -0.300 176.550 176.870 -0.033 0.000 1.023 40 L CA -1.031 53.765 54.840 -0.073 0.000 0.812 40 L CB 1.454 43.271 42.059 -0.404 0.000 1.223 40 L HN 0.311 nan 8.230 nan 0.000 0.421 41 V N 5.094 125.028 119.914 0.033 0.000 2.532 41 V HA 0.638 4.758 4.120 -0.001 0.000 0.295 41 V C 0.046 176.181 176.094 0.068 0.000 1.041 41 V CA -0.463 61.841 62.300 0.007 0.000 0.926 41 V CB 1.755 33.563 31.823 -0.025 0.000 0.992 41 V HN 0.866 nan 8.190 nan 0.000 0.457 42 M N 3.261 122.871 119.600 0.017 0.000 2.449 42 M HA 0.681 5.160 4.480 -0.001 0.000 0.291 42 M C -0.425 175.860 176.300 -0.026 0.000 1.148 42 M CA -0.470 54.863 55.300 0.056 0.000 0.925 42 M CB 1.687 34.419 32.600 0.221 0.000 1.767 42 M HN 0.668 nan 8.290 nan 0.000 0.503 43 G N 1.766 110.542 108.800 -0.039 0.000 2.539 43 G HA2 0.281 4.240 3.960 -0.001 0.000 0.258 43 G HA3 0.281 4.240 3.960 -0.001 0.000 0.258 43 G C 0.399 175.296 174.900 -0.006 0.000 1.202 43 G CA -0.530 44.536 45.100 -0.057 0.000 0.851 43 G HN 0.950 nan 8.290 nan 0.000 0.556 44 R N 0.561 121.042 120.500 -0.032 0.000 2.103 44 R HA -0.103 4.236 4.340 -0.001 0.000 0.242 44 R C 2.164 178.549 176.300 0.141 0.000 1.142 44 R CA 1.672 57.795 56.100 0.038 0.000 0.960 44 R CB -0.341 29.962 30.300 0.004 0.000 0.858 44 R HN 0.645 nan 8.270 nan 0.000 0.439 45 K N -0.718 119.724 120.400 0.070 0.000 2.057 45 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 45 K C 2.123 178.753 176.600 0.050 0.000 1.050 45 K CA 1.876 58.194 56.287 0.052 0.000 0.935 45 K CB -0.219 32.290 32.500 0.014 0.000 0.715 45 K HN 0.189 nan 8.250 nan 0.000 0.439 46 T N 1.380 115.965 114.554 0.051 0.000 2.746 46 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 46 T C 1.482 176.255 174.700 0.122 0.000 1.039 46 T CA 1.244 63.374 62.100 0.050 0.000 1.142 46 T CB -0.320 68.566 68.868 0.030 0.000 0.866 46 T HN 0.251 nan 8.240 nan 0.000 0.444 47 F N 1.917 121.898 119.950 0.052 0.000 2.134 47 F HA -0.072 4.455 4.527 -0.001 0.000 0.299 47 F C 2.389 178.239 175.800 0.084 0.000 1.097 47 F CA 1.146 59.199 58.000 0.088 0.000 1.264 47 F CB -0.001 39.057 39.000 0.097 0.000 1.001 47 F HN -0.034 nan 8.300 nan 0.000 0.479 48 E N -0.039 120.140 120.200 -0.035 0.000 2.274 48 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 48 E C 2.367 178.875 176.600 -0.153 0.000 0.996 48 E CA 0.871 57.185 56.400 -0.144 0.000 0.840 48 E CB -0.318 29.407 29.700 0.042 0.000 0.772 48 E HN 0.402 nan 8.360 nan 0.000 0.491 49 S N 0.133 115.775 115.700 -0.096 0.000 2.368 49 S HA -0.075 4.394 4.470 -0.001 0.000 0.225 49 S C 1.906 176.437 174.600 -0.115 0.000 1.030 49 S CA 0.852 58.997 58.200 -0.092 0.000 0.999 49 S CB -0.025 63.136 63.200 -0.066 0.000 0.844 49 S HN 0.225 nan 8.310 nan 0.000 0.459 50 I N -0.206 120.279 120.570 -0.142 0.000 2.703 50 I HA 0.202 4.371 4.170 -0.001 0.000 0.259 50 I C 2.127 178.113 176.117 -0.218 0.000 1.151 50 I CA 0.675 61.903 61.300 -0.120 0.000 1.470 50 I CB -0.528 37.464 38.000 -0.013 0.000 1.112 50 I HN 0.540 nan 8.210 nan 0.000 0.437 51 G N 2.255 110.793 108.800 -0.438 0.000 2.225 51 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 51 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 51 G C 0.322 175.006 174.900 -0.361 0.000 0.988 51 G CA 0.557 45.421 45.100 -0.393 0.000 0.625 51 G HN 0.559 nan 8.290 nan 0.000 0.527 52 K N -0.890 119.324 120.400 -0.309 0.000 2.587 52 K HA 0.583 4.902 4.320 -0.001 0.000 0.276 52 K C -3.440 173.211 176.600 0.085 0.000 0.956 52 K CA -1.868 54.373 56.287 -0.077 0.000 0.857 52 K CB 1.584 34.068 32.500 -0.028 0.000 1.431 52 K HN -0.034 nan 8.250 nan 0.000 0.420 53 P HA -0.039 nan 4.420 nan 0.000 0.266 53 P C -0.737 176.620 177.300 0.094 0.000 1.193 53 P CA -0.411 62.823 63.100 0.223 0.000 0.770 53 P CB 0.240 32.029 31.700 0.148 0.000 0.836 54 L N 5.646 126.900 121.223 0.052 0.000 2.313 54 L HA 0.304 4.644 4.340 -0.001 0.000 0.282 54 L C -1.941 174.913 176.870 -0.026 0.000 1.092 54 L CA -2.068 52.766 54.840 -0.011 0.000 0.831 54 L CB -0.350 41.658 42.059 -0.085 0.000 1.159 54 L HN 0.261 nan 8.230 nan 0.000 0.442 55 P HA 0.079 nan 4.420 nan 0.000 0.267 55 P C 0.009 177.285 177.300 -0.040 0.000 1.200 55 P CA 0.228 63.315 63.100 -0.022 0.000 0.772 55 P CB 0.239 31.929 31.700 -0.017 0.000 0.855 56 N N -0.836 117.841 118.700 -0.038 0.000 2.829 56 N HA -0.189 4.550 4.740 -0.001 0.000 0.250 56 N C -0.131 175.342 175.510 -0.062 0.000 1.090 56 N CA 0.505 53.526 53.050 -0.048 0.000 0.781 56 N CB -0.790 37.668 38.487 -0.048 0.000 1.124 56 N HN 0.588 nan 8.380 nan 0.000 0.559 57 R N -0.759 119.705 120.500 -0.060 0.000 2.716 57 R HA 0.365 4.705 4.340 -0.001 0.000 0.271 57 R C -1.475 174.794 176.300 -0.050 0.000 1.028 57 R CA -0.927 55.136 56.100 -0.061 0.000 0.883 57 R CB 1.068 31.319 30.300 -0.081 0.000 1.250 57 R HN 0.030 nan 8.270 nan 0.000 0.465 58 R N 1.842 122.320 120.500 -0.036 0.000 2.351 58 R HA 0.150 4.489 4.340 -0.001 0.000 0.318 58 R C -0.768 175.500 176.300 -0.053 0.000 1.055 58 R CA 0.026 56.106 56.100 -0.034 0.000 0.968 58 R CB 0.306 30.595 30.300 -0.018 0.000 0.974 58 R HN 0.545 nan 8.270 nan 0.000 0.439 59 N N 3.796 122.463 118.700 -0.055 0.000 2.414 59 N HA 0.129 4.868 4.740 -0.001 0.000 0.256 59 N C -0.996 174.461 175.510 -0.088 0.000 1.029 59 N CA -0.299 52.711 53.050 -0.067 0.000 0.948 59 N CB 2.140 40.615 38.487 -0.020 0.000 1.102 59 N HN 0.172 nan 8.380 nan 0.000 0.496 60 V N 3.034 122.886 119.914 -0.103 0.000 2.417 60 V HA 0.289 4.408 4.120 -0.001 0.000 0.291 60 V C 0.096 176.074 176.094 -0.192 0.000 1.024 60 V CA -0.722 61.493 62.300 -0.141 0.000 0.861 60 V CB 1.970 33.724 31.823 -0.115 0.000 0.985 60 V HN 0.302 nan 8.190 nan 0.000 0.436 61 V N 6.229 125.953 119.914 -0.318 0.000 2.384 61 V HA 0.406 4.525 4.120 -0.001 0.000 0.287 61 V C -0.254 175.565 176.094 -0.458 0.000 1.020 61 V CA -0.606 61.436 62.300 -0.429 0.000 0.850 61 V CB 1.643 33.005 31.823 -0.768 0.000 0.987 61 V HN 0.681 nan 8.190 nan 0.000 0.436 62 L N 5.567 126.603 121.223 -0.312 0.000 2.281 62 L HA 0.765 5.104 4.340 -0.001 0.000 0.285 62 L C 0.030 176.748 176.870 -0.253 0.000 1.074 62 L CA 1.145 55.826 54.840 -0.265 0.000 0.817 62 L CB 1.290 43.249 42.059 -0.165 0.000 1.168 62 L HN 0.829 nan 8.230 nan 0.000 0.434 63 T N 1.316 115.730 114.554 -0.233 0.000 2.853 63 T HA 0.324 4.673 4.350 -0.001 0.000 0.311 63 T C 0.579 175.328 174.700 0.081 0.000 1.307 63 T CA 0.057 62.082 62.100 -0.125 0.000 1.019 63 T CB 1.316 70.033 68.868 -0.253 0.000 1.264 63 T HN 0.683 nan 8.240 nan 0.000 0.497 64 S N 1.402 117.143 115.700 0.069 0.000 2.593 64 S HA 0.155 4.625 4.470 -0.001 0.000 0.217 64 S C 0.310 174.937 174.600 0.045 0.000 0.966 64 S CA 0.003 58.247 58.200 0.072 0.000 0.914 64 S CB -0.120 63.094 63.200 0.023 0.000 0.776 64 S HN 0.681 nan 8.310 nan 0.000 0.523 65 D N 2.577 123.042 120.400 0.109 0.000 2.313 65 D HA 0.234 4.873 4.640 -0.001 0.000 0.239 65 D C 1.031 177.431 176.300 0.166 0.000 1.142 65 D CA -0.084 53.983 54.000 0.111 0.000 0.847 65 D CB 1.644 42.541 40.800 0.162 0.000 1.082 65 D HN 0.237 nan 8.370 nan 0.000 0.480 66 T N 0.039 114.609 114.554 0.027 0.000 3.129 66 T HA 0.035 4.384 4.350 -0.001 0.000 0.251 66 T C 1.281 176.039 174.700 0.097 0.000 1.117 66 T CA -0.085 62.016 62.100 0.002 0.000 1.034 66 T CB 0.041 68.829 68.868 -0.134 0.000 0.968 66 T HN 0.152 nan 8.240 nan 0.000 0.526 67 S N 0.538 116.307 115.700 0.115 0.000 2.575 67 S HA 0.318 4.787 4.470 -0.001 0.000 0.215 67 S C 0.086 174.759 174.600 0.121 0.000 0.966 67 S CA -0.746 57.510 58.200 0.093 0.000 0.911 67 S CB -0.395 62.840 63.200 0.058 0.000 0.780 67 S HN 0.638 nan 8.310 nan 0.000 0.514 68 F N 3.902 123.886 119.950 0.057 0.000 2.533 68 F HA 0.300 4.826 4.527 -0.001 0.000 0.378 68 F C 0.376 176.184 175.800 0.013 0.000 1.070 68 F CA -0.009 58.012 58.000 0.035 0.000 1.172 68 F CB 0.216 39.233 39.000 0.029 0.000 1.085 68 F HN -0.015 nan 8.300 nan 0.000 0.552 69 N N 5.672 124.225 118.700 -0.245 0.000 2.751 69 N HA 0.174 4.913 4.740 -0.001 0.000 0.238 69 N C -1.962 173.399 175.510 -0.249 0.000 1.351 69 N CA -0.292 52.681 53.050 -0.128 0.000 0.751 69 N CB 0.678 39.146 38.487 -0.032 0.000 1.342 69 N HN 0.242 nan 8.380 nan 0.000 0.540 70 V N 1.162 120.865 119.914 -0.351 0.000 2.481 70 V HA 0.369 4.488 4.120 -0.001 0.000 0.286 70 V C 0.658 176.704 176.094 -0.080 0.000 1.042 70 V CA -0.762 61.385 62.300 -0.255 0.000 0.928 70 V CB 1.557 33.197 31.823 -0.305 0.000 0.986 70 V HN 0.401 nan 8.190 nan 0.000 0.462 71 E N 2.366 122.542 120.200 -0.041 0.000 2.376 71 E HA 0.309 4.658 4.350 -0.001 0.000 0.266 71 E C 1.092 177.703 176.600 0.018 0.000 1.009 71 E CA 1.201 57.595 56.400 -0.010 0.000 0.902 71 E CB 0.980 30.676 29.700 -0.008 0.000 0.972 71 E HN 1.005 nan 8.360 nan 0.000 0.439 72 G N 2.543 111.351 108.800 0.013 0.000 2.194 72 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.236 72 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.236 72 G C -0.129 174.781 174.900 0.017 0.000 0.987 72 G CA 0.124 45.238 45.100 0.023 0.000 0.635 72 G HN 0.462 nan 8.290 nan 0.000 0.520 73 V N 1.759 121.676 119.914 0.005 0.000 2.531 73 V HA 0.558 4.677 4.120 -0.001 0.000 0.301 73 V C -1.105 174.981 176.094 -0.013 0.000 1.034 73 V CA -1.078 61.208 62.300 -0.023 0.000 0.865 73 V CB 1.946 33.728 31.823 -0.068 0.000 0.995 73 V HN 0.234 nan 8.190 nan 0.000 0.424 74 D N 2.783 123.153 120.400 -0.049 0.000 2.177 74 D HA 0.495 5.134 4.640 -0.001 0.000 0.247 74 D C -0.420 175.809 176.300 -0.118 0.000 1.063 74 D CA -0.110 53.856 54.000 -0.058 0.000 0.867 74 D CB 2.543 43.306 40.800 -0.062 0.000 1.168 74 D HN 0.262 nan 8.370 nan 0.000 0.445 75 V N 2.560 122.398 119.914 -0.127 0.000 2.547 75 V HA 0.602 4.722 4.120 -0.001 0.000 0.299 75 V C -0.270 175.606 176.094 -0.363 0.000 1.040 75 V CA -0.518 61.614 62.300 -0.281 0.000 0.913 75 V CB 1.447 33.150 31.823 -0.201 0.000 0.992 75 V HN 0.469 nan 8.190 nan 0.000 0.449 76 I N 2.488 122.775 120.570 -0.471 0.000 2.934 76 I HA 0.627 4.797 4.170 -0.001 0.000 0.306 76 I C -0.111 175.677 176.117 -0.549 0.000 1.110 76 I CA -0.598 60.434 61.300 -0.446 0.000 1.019 76 I CB 2.361 40.221 38.000 -0.235 0.000 1.227 76 I HN 0.531 nan 8.210 nan 0.000 0.434 77 H N 0.995 120.019 119.070 -0.077 0.000 3.058 77 H HA 0.360 4.915 4.556 -0.001 0.000 0.266 77 H C -0.165 175.133 175.328 -0.049 0.000 1.135 77 H CA 0.044 56.053 56.048 -0.065 0.000 1.174 77 H CB 1.124 30.862 29.762 -0.041 0.000 1.581 77 H HN 0.646 nan 8.280 nan 0.000 0.553 78 S N 0.454 116.170 115.700 0.027 0.000 2.536 78 S HA 0.281 4.751 4.470 -0.001 0.000 0.287 78 S C 1.122 175.700 174.600 -0.036 0.000 1.101 78 S CA -0.594 57.614 58.200 0.014 0.000 0.950 78 S CB 0.915 64.135 63.200 0.034 0.000 1.056 78 S HN -0.053 nan 8.310 nan 0.000 0.481 79 I N 3.121 123.674 120.570 -0.028 0.000 2.248 79 I HA -0.109 4.060 4.170 -0.001 0.000 0.248 79 I C 2.179 178.225 176.117 -0.120 0.000 1.107 79 I CA 1.553 62.812 61.300 -0.068 0.000 1.373 79 I CB -0.983 37.014 38.000 -0.005 0.000 1.055 79 I HN 0.737 nan 8.210 nan 0.000 0.418 80 E N 0.424 120.633 120.200 0.014 0.000 2.268 80 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 80 E C 1.567 178.193 176.600 0.043 0.000 0.995 80 E CA 0.756 57.241 56.400 0.141 0.000 0.836 80 E CB -0.266 29.534 29.700 0.167 0.000 0.763 80 E HN 0.535 nan 8.360 nan 0.000 0.491 81 D N 0.642 121.017 120.400 -0.042 0.000 2.264 81 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 81 D C 1.984 178.213 176.300 -0.119 0.000 0.966 81 D CA 0.386 54.354 54.000 -0.053 0.000 0.864 81 D CB -0.171 40.589 40.800 -0.065 0.000 0.933 81 D HN 0.257 nan 8.370 nan 0.000 0.499 82 I N 0.284 120.692 120.570 -0.269 0.000 2.264 82 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 82 I C 1.706 177.656 176.117 -0.278 0.000 1.111 82 I CA 1.081 62.178 61.300 -0.338 0.000 1.382 82 I CB -0.288 37.408 38.000 -0.506 0.000 1.060 82 I HN 0.004 nan 8.210 nan 0.000 0.418 83 Y N 0.057 120.362 120.300 0.008 0.000 2.616 83 Y HA -0.119 4.431 4.550 -0.001 0.000 0.296 83 Y C 2.374 178.278 175.900 0.007 0.000 1.154 83 Y CA 0.313 58.419 58.100 0.011 0.000 1.325 83 Y CB -0.598 37.869 38.460 0.012 0.000 1.007 83 Y HN 0.170 nan 8.280 nan 0.000 0.542 84 Q N 0.246 120.104 119.800 0.096 0.000 2.245 84 Q HA 0.094 4.433 4.340 -0.001 0.000 0.201 84 Q C 0.376 176.397 176.000 0.035 0.000 0.955 84 Q CA 0.482 56.321 55.803 0.060 0.000 0.870 84 Q CB -0.258 28.501 28.738 0.034 0.000 0.945 84 Q HN 0.420 nan 8.270 nan 0.000 0.461 85 L N 3.386 124.617 121.223 0.013 0.000 2.455 85 L HA 0.138 4.477 4.340 -0.001 0.000 0.272 85 L C -1.785 175.101 176.870 0.028 0.000 1.174 85 L CA -1.403 53.441 54.840 0.006 0.000 0.869 85 L CB -0.229 41.821 42.059 -0.015 0.000 1.130 85 L HN 0.068 nan 8.230 nan 0.000 0.474 86 P HA 0.416 nan 4.420 nan 0.000 0.277 86 P C 0.180 177.513 177.300 0.055 0.000 1.240 86 P CA 0.175 63.298 63.100 0.038 0.000 0.798 86 P CB 1.560 33.278 31.700 0.030 0.000 0.979 87 G N 0.457 109.297 108.800 0.067 0.000 2.627 87 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.214 87 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.214 87 G C -1.058 173.923 174.900 0.135 0.000 1.331 87 G CA -0.576 44.592 45.100 0.112 0.000 0.891 87 G HN 0.908 nan 8.290 nan 0.000 0.539 88 H N -0.360 118.746 119.070 0.059 0.000 2.800 88 H HA 0.453 5.008 4.556 -0.001 0.000 0.291 88 H C 0.036 175.244 175.328 -0.200 0.000 1.076 88 H CA -0.415 55.538 56.048 -0.157 0.000 1.452 88 H CB 0.506 30.050 29.762 -0.363 0.000 1.461 88 H HN 0.380 nan 8.280 nan 0.000 0.488 89 V N 7.510 127.358 119.914 -0.110 0.000 2.370 89 V HA 0.124 4.243 4.120 -0.001 0.000 0.279 89 V C -0.485 175.384 176.094 -0.375 0.000 1.029 89 V CA -0.394 61.817 62.300 -0.148 0.000 0.870 89 V CB 0.595 32.396 31.823 -0.037 0.000 0.984 89 V HN 0.580 nan 8.190 nan 0.000 0.451 90 F N 5.016 124.906 119.950 -0.100 0.000 2.404 90 F HA 0.504 5.030 4.527 -0.001 0.000 0.354 90 F C 0.401 176.244 175.800 0.073 0.000 1.122 90 F CA -0.885 57.087 58.000 -0.046 0.000 1.080 90 F CB 1.150 40.082 39.000 -0.114 0.000 1.131 90 F HN 0.233 nan 8.300 nan 0.000 0.471 91 I N 4.718 125.457 120.570 0.282 0.000 2.436 91 I HA -0.065 4.104 4.170 -0.001 0.000 0.289 91 I C 0.553 176.912 176.117 0.403 0.000 1.083 91 I CA 0.473 61.937 61.300 0.274 0.000 1.372 91 I CB -0.426 37.725 38.000 0.252 0.000 1.408 91 I HN 0.748 nan 8.210 nan 0.000 0.516 92 F N 4.572 124.581 119.950 0.098 0.000 2.704 92 F HA 0.448 4.974 4.527 -0.002 0.000 0.304 92 F C 1.084 176.907 175.800 0.039 0.000 1.094 92 F CA 0.558 58.623 58.000 0.109 0.000 1.275 92 F CB 0.759 39.796 39.000 0.060 0.000 1.073 92 F HN 0.654 nan 8.300 nan 0.000 0.586 93 G N 0.167 108.811 108.800 -0.260 0.000 2.381 93 G HA2 0.250 4.209 3.960 -0.001 0.000 0.672 93 G HA3 0.250 4.209 3.960 -0.001 0.000 0.672 93 G C -0.319 174.358 174.900 -0.372 0.000 1.324 93 G CA -0.692 44.020 45.100 -0.648 0.000 0.975 93 G HN 0.461 nan 8.290 nan 0.000 0.593 94 G N -1.440 107.167 108.800 -0.323 0.000 3.134 94 G HA2 0.529 4.488 3.960 -0.001 0.000 0.158 94 G HA3 0.529 4.488 3.960 -0.001 0.000 0.158 94 G C 1.149 175.863 174.900 -0.310 0.000 1.334 94 G CA 1.115 46.014 45.100 -0.334 0.000 1.001 94 G HN 1.075 nan 8.290 nan 0.000 0.600 95 Q N -0.472 119.335 119.800 0.011 0.000 2.096 95 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 95 Q C 2.487 178.524 176.000 0.061 0.000 0.982 95 Q CA 3.062 58.960 55.803 0.158 0.000 0.850 95 Q CB -0.621 28.217 28.738 0.168 0.000 0.901 95 Q HN 0.613 nan 8.270 nan 0.000 0.422 96 T N -0.724 113.828 114.554 -0.003 0.000 2.746 96 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 96 T C 1.930 176.611 174.700 -0.032 0.000 1.039 96 T CA 0.985 63.080 62.100 -0.009 0.000 1.142 96 T CB -0.292 68.566 68.868 -0.015 0.000 0.866 96 T HN 0.198 nan 8.240 nan 0.000 0.444 97 L N -0.152 121.007 121.223 -0.107 0.000 2.017 97 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 97 L C 2.720 179.574 176.870 -0.028 0.000 1.073 97 L CA 1.872 56.642 54.840 -0.116 0.000 0.745 97 L CB -1.451 40.475 42.059 -0.222 0.000 0.894 97 L HN 0.275 nan 8.230 nan 0.000 0.432 98 Y N 0.769 121.093 120.300 0.041 0.000 2.165 98 Y HA -0.227 4.322 4.550 -0.002 0.000 0.286 98 Y C 2.671 178.511 175.900 -0.100 0.000 1.155 98 Y CA 1.042 59.141 58.100 -0.001 0.000 1.164 98 Y CB -0.723 37.737 38.460 -0.000 0.000 0.978 98 Y HN 0.348 nan 8.280 nan 0.000 0.513 99 E N -0.164 120.077 120.200 0.068 0.000 2.106 99 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 99 E C 1.861 178.479 176.600 0.030 0.000 0.984 99 E CA 1.293 57.697 56.400 0.008 0.000 0.806 99 E CB -0.147 29.560 29.700 0.012 0.000 0.750 99 E HN 0.627 nan 8.360 nan 0.000 0.458 100 E N -0.331 119.894 120.200 0.041 0.000 2.216 100 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 100 E C 1.581 178.227 176.600 0.078 0.000 0.988 100 E CA 0.577 57.005 56.400 0.047 0.000 0.834 100 E CB 0.222 29.938 29.700 0.027 0.000 0.772 100 E HN 0.172 nan 8.360 nan 0.000 0.479 101 M N -0.010 119.648 119.600 0.097 0.000 2.379 101 M HA 0.108 4.588 4.480 -0.001 0.000 0.265 101 M C 1.862 178.262 176.300 0.168 0.000 1.095 101 M CA 0.072 55.452 55.300 0.134 0.000 1.075 101 M CB 0.150 32.829 32.600 0.131 0.000 1.443 101 M HN 0.098 nan 8.290 nan 0.000 0.519 102 I N 1.345 121.999 120.570 0.139 0.000 2.454 102 I HA -0.237 3.932 4.170 -0.001 0.000 0.254 102 I C 0.570 176.837 176.117 0.250 0.000 1.156 102 I CA 1.625 63.016 61.300 0.151 0.000 1.433 102 I CB -0.322 37.684 38.000 0.009 0.000 1.082 102 I HN 0.136 nan 8.210 nan 0.000 0.432 103 D N 0.422 120.934 120.400 0.188 0.000 2.340 103 D HA -0.005 4.634 4.640 -0.001 0.000 0.220 103 D C 1.683 178.075 176.300 0.153 0.000 1.039 103 D CA 0.349 54.451 54.000 0.171 0.000 0.866 103 D CB 0.348 41.212 40.800 0.107 0.000 0.913 103 D HN 0.342 nan 8.370 nan 0.000 0.523 104 K N -0.176 120.339 120.400 0.193 0.000 2.474 104 K HA 0.123 4.443 4.320 -0.001 0.000 0.202 104 K C 0.955 177.682 176.600 0.211 0.000 1.248 104 K CA 0.105 56.505 56.287 0.189 0.000 0.946 104 K CB 0.525 33.179 32.500 0.256 0.000 1.102 104 K HN 0.076 nan 8.250 nan 0.000 0.541 105 V N 1.359 121.425 119.914 0.253 0.000 2.963 105 V HA 0.087 4.206 4.120 -0.001 0.000 0.306 105 V C 0.853 177.108 176.094 0.268 0.000 1.077 105 V CA -0.048 62.406 62.300 0.257 0.000 1.124 105 V CB 0.698 32.681 31.823 0.268 0.000 0.987 105 V HN 0.062 nan 8.190 nan 0.000 0.487 106 D N 1.875 122.406 120.400 0.217 0.000 2.137 106 D HA 0.028 4.667 4.640 -0.001 0.000 0.202 106 D C 0.330 176.793 176.300 0.272 0.000 0.970 106 D CA 1.563 55.670 54.000 0.179 0.000 0.837 106 D CB 0.083 40.955 40.800 0.120 0.000 0.981 106 D HN 0.984 nan 8.370 nan 0.000 0.475 107 D N -0.734 119.850 120.400 0.307 0.000 2.626 107 D HA 0.388 5.028 4.640 -0.001 0.000 0.278 107 D C -0.740 175.667 176.300 0.177 0.000 1.211 107 D CA -0.697 53.484 54.000 0.302 0.000 0.903 107 D CB 1.220 42.146 40.800 0.210 0.000 1.408 107 D HN -0.179 nan 8.370 nan 0.000 0.454 108 M N 0.111 119.709 119.600 -0.004 0.000 2.327 108 M HA 0.348 4.827 4.480 -0.001 0.000 0.298 108 M C -1.571 174.692 176.300 -0.062 0.000 1.065 108 M CA -0.750 54.508 55.300 -0.070 0.000 0.916 108 M CB 2.429 34.796 32.600 -0.389 0.000 1.630 108 M HN 0.275 nan 8.290 nan 0.000 0.442 109 Y N 3.675 124.057 120.300 0.137 0.000 2.404 109 Y HA 0.562 5.111 4.550 -0.001 0.000 0.344 109 Y C -0.090 175.831 175.900 0.035 0.000 0.970 109 Y CA -0.355 57.820 58.100 0.125 0.000 1.180 109 Y CB 0.617 39.121 38.460 0.074 0.000 1.138 109 Y HN 0.502 nan 8.280 nan 0.000 0.510 110 I N 3.241 123.884 120.570 0.121 0.000 2.433 110 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 110 I C -0.429 175.708 176.117 0.034 0.000 1.001 110 I CA -0.722 60.549 61.300 -0.050 0.000 1.119 110 I CB 2.013 39.891 38.000 -0.204 0.000 1.289 110 I HN 0.468 nan 8.210 nan 0.000 0.438 111 T N 5.575 120.114 114.554 -0.025 0.000 2.738 111 T HA 0.269 4.618 4.350 -0.001 0.000 0.298 111 T C 0.078 174.546 174.700 -0.387 0.000 0.962 111 T CA -0.431 61.597 62.100 -0.120 0.000 0.972 111 T CB 0.770 69.621 68.868 -0.028 0.000 0.928 111 T HN 0.207 nan 8.240 nan 0.000 0.474 112 V N 5.755 125.428 119.914 -0.402 0.000 2.405 112 V HA 0.192 4.311 4.120 -0.001 0.000 0.264 112 V C 0.520 176.375 176.094 -0.399 0.000 1.048 112 V CA -0.695 61.315 62.300 -0.483 0.000 0.966 112 V CB -0.072 31.576 31.823 -0.291 0.000 1.015 112 V HN 0.715 nan 8.190 nan 0.000 0.477 113 I N 5.012 125.289 120.570 -0.488 0.000 2.322 113 I HA 0.235 4.404 4.170 -0.001 0.000 0.292 113 I C 0.887 176.882 176.117 -0.202 0.000 1.060 113 I CA -0.125 60.901 61.300 -0.457 0.000 1.309 113 I CB 0.895 38.339 38.000 -0.928 0.000 1.415 113 I HN 0.621 nan 8.210 nan 0.000 0.492 114 E N 5.997 126.126 120.200 -0.119 0.000 2.515 114 E HA 0.313 4.662 4.350 -0.001 0.000 0.315 114 E C 0.621 177.224 176.600 0.006 0.000 1.523 114 E CA -0.106 56.264 56.400 -0.050 0.000 1.704 114 E CB 0.349 30.011 29.700 -0.063 0.000 1.395 114 E HN 0.803 nan 8.360 nan 0.000 0.490 115 G N 0.569 109.420 108.800 0.085 0.000 2.725 115 G HA2 0.494 4.454 3.960 -0.001 0.000 0.288 115 G HA3 0.494 4.454 3.960 -0.001 0.000 0.288 115 G C -0.916 174.054 174.900 0.117 0.000 1.399 115 G CA -0.828 44.316 45.100 0.072 0.000 0.859 115 G HN -0.023 nan 8.290 nan 0.000 0.479 116 K N 0.722 121.081 120.400 -0.069 0.000 2.339 116 K HA 0.473 4.793 4.320 -0.001 0.000 0.264 116 K C -1.431 175.094 176.600 -0.126 0.000 0.986 116 K CA -0.272 56.029 56.287 0.024 0.000 0.866 116 K CB 1.838 34.339 32.500 0.002 0.000 1.103 116 K HN 0.338 nan 8.250 nan 0.000 0.441 117 F N 0.778 120.765 119.950 0.061 0.000 2.523 117 F HA 0.417 4.944 4.527 -0.001 0.000 0.329 117 F C 0.855 176.630 175.800 -0.041 0.000 1.061 117 F CA -1.294 56.725 58.000 0.032 0.000 0.967 117 F CB 1.418 40.496 39.000 0.130 0.000 1.218 117 F HN 0.333 nan 8.300 nan 0.000 0.480 118 R N 1.034 121.543 120.500 0.015 0.000 2.370 118 R HA 0.533 4.872 4.340 -0.001 0.000 0.309 118 R C -0.331 175.811 176.300 -0.264 0.000 1.059 118 R CA 0.053 56.048 56.100 -0.176 0.000 0.981 118 R CB 0.075 30.131 30.300 -0.407 0.000 0.972 118 R HN 0.873 nan 8.270 nan 0.000 0.437 119 G N 1.768 110.525 108.800 -0.071 0.000 2.730 119 G HA2 0.269 4.228 3.960 -0.001 0.000 0.289 119 G HA3 0.269 4.228 3.960 -0.001 0.000 0.289 119 G C -0.938 174.130 174.900 0.280 0.000 1.341 119 G CA -0.586 44.541 45.100 0.046 0.000 0.932 119 G HN 0.738 nan 8.290 nan 0.000 0.481 120 D N -2.053 118.532 120.400 0.308 0.000 2.525 120 D HA 0.171 4.811 4.640 -0.001 0.000 0.231 120 D C 0.627 177.079 176.300 0.252 0.000 1.216 120 D CA 0.238 54.421 54.000 0.305 0.000 0.813 120 D CB 0.449 41.388 40.800 0.231 0.000 1.108 120 D HN 0.518 nan 8.370 nan 0.000 0.524 121 T N -2.357 112.272 114.554 0.126 0.000 2.903 121 T HA 0.725 5.074 4.350 -0.001 0.000 0.299 121 T C -0.886 173.816 174.700 0.004 0.000 1.093 121 T CA -0.759 61.444 62.100 0.172 0.000 1.002 121 T CB 1.728 70.659 68.868 0.105 0.000 1.127 121 T HN -0.049 nan 8.240 nan 0.000 0.488 122 F N 0.319 120.362 119.950 0.155 0.000 2.599 122 F HA 0.643 5.169 4.527 -0.002 0.000 0.311 122 F C -0.643 175.283 175.800 0.211 0.000 1.076 122 F CA -1.373 56.726 58.000 0.166 0.000 0.937 122 F CB 1.930 40.993 39.000 0.105 0.000 1.282 122 F HN 0.655 nan 8.300 nan 0.000 0.460 123 F N 5.362 125.421 119.950 0.182 0.000 2.412 123 F HA 0.438 4.964 4.527 -0.002 0.000 0.348 123 F C -1.963 173.891 175.800 0.090 0.000 1.102 123 F CA -2.621 55.416 58.000 0.062 0.000 1.196 123 F CB 0.622 39.540 39.000 -0.137 0.000 1.144 123 F HN 0.123 nan 8.300 nan 0.000 0.541 124 P HA 0.038 nan 4.420 nan 0.000 0.266 124 P C -2.651 174.610 177.300 -0.066 0.000 1.195 124 P CA -0.921 62.048 63.100 -0.219 0.000 0.768 124 P CB -0.350 31.163 31.700 -0.312 0.000 0.838 125 P HA 0.026 nan 4.420 nan 0.000 0.266 125 P C -0.900 176.435 177.300 0.058 0.000 1.195 125 P CA 0.710 63.790 63.100 -0.034 0.000 0.768 125 P CB -0.057 31.613 31.700 -0.052 0.000 0.838 126 Y N -1.762 118.514 120.300 -0.039 0.000 2.625 126 Y HA 0.719 5.268 4.550 -0.001 0.000 0.338 126 Y C -0.967 174.911 175.900 -0.037 0.000 1.123 126 Y CA -1.141 56.957 58.100 -0.003 0.000 1.046 126 Y CB 0.674 39.094 38.460 -0.066 0.000 1.299 126 Y HN 0.161 nan 8.280 nan 0.000 0.464 127 T N 2.404 117.093 114.554 0.226 0.000 2.829 127 T HA 0.316 4.665 4.350 -0.001 0.000 0.280 127 T C 0.005 174.853 174.700 0.245 0.000 0.999 127 T CA -0.453 61.713 62.100 0.110 0.000 0.983 127 T CB 0.805 69.749 68.868 0.127 0.000 0.968 127 T HN 0.616 nan 8.240 nan 0.000 0.446 128 F N 0.759 120.884 119.950 0.291 0.000 2.451 128 F HA 0.025 4.551 4.527 -0.002 0.000 0.299 128 F C 2.348 178.262 175.800 0.189 0.000 1.101 128 F CA 0.517 58.688 58.000 0.284 0.000 1.436 128 F CB -0.284 38.827 39.000 0.186 0.000 1.074 128 F HN 0.679 nan 8.300 nan 0.000 0.553 129 E N 0.121 120.491 120.200 0.282 0.000 2.267 129 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 129 E C 0.993 177.651 176.600 0.096 0.000 0.998 129 E CA 1.368 57.862 56.400 0.157 0.000 0.830 129 E CB 0.002 29.768 29.700 0.109 0.000 0.751 129 E HN 0.346 nan 8.360 nan 0.000 0.491 130 D N -1.924 118.543 120.400 0.112 0.000 2.392 130 D HA 0.065 4.704 4.640 -0.001 0.000 0.206 130 D C -0.776 175.313 176.300 -0.351 0.000 1.046 130 D CA 0.336 54.252 54.000 -0.141 0.000 0.865 130 D CB 0.321 41.025 40.800 -0.161 0.000 0.969 130 D HN 0.076 nan 8.370 nan 0.000 0.509 131 W N 1.224 122.597 121.300 0.121 0.000 2.957 131 W HA 0.325 4.985 4.660 0.000 0.000 0.336 131 W C -0.339 176.304 176.519 0.207 0.000 1.087 131 W CA -1.015 56.402 57.345 0.120 0.000 1.235 131 W CB 1.380 30.889 29.460 0.082 0.000 1.399 131 W HN -0.317 nan 8.180 nan 0.000 0.480 132 E N 1.576 121.973 120.200 0.328 0.000 2.191 132 E HA 0.580 4.929 4.350 -0.001 0.000 0.274 132 E C -1.321 175.380 176.600 0.168 0.000 0.948 132 E CA -0.710 55.812 56.400 0.204 0.000 0.802 132 E CB 1.609 31.360 29.700 0.084 0.000 1.137 132 E HN 0.242 nan 8.360 nan 0.000 0.397 133 V N 4.891 124.876 119.914 0.117 0.000 2.313 133 V HA 0.206 4.325 4.120 -0.001 0.000 0.252 133 V C 1.069 177.176 176.094 0.022 0.000 1.112 133 V CA 0.457 62.800 62.300 0.072 0.000 0.984 133 V CB -0.112 31.714 31.823 0.005 0.000 1.157 133 V HN 0.913 nan 8.190 nan 0.000 0.493 134 A N 4.253 127.058 122.820 -0.026 0.000 1.968 134 A HA 0.149 4.468 4.320 -0.001 0.000 0.217 134 A C 1.128 178.747 177.584 0.058 0.000 1.169 134 A CA 1.197 53.216 52.037 -0.029 0.000 0.638 134 A CB 0.024 18.917 19.000 -0.179 0.000 0.812 134 A HN 0.934 nan 8.150 nan 0.000 0.446 135 S N -2.465 113.293 115.700 0.096 0.000 2.547 135 S HA 0.593 5.062 4.470 -0.001 0.000 0.270 135 S C -0.784 173.884 174.600 0.113 0.000 1.150 135 S CA -0.022 58.249 58.200 0.117 0.000 0.850 135 S CB 1.409 64.710 63.200 0.170 0.000 1.118 135 S HN 0.600 nan 8.310 nan 0.000 0.461 136 S N 1.037 116.784 115.700 0.078 0.000 2.736 136 S HA 0.669 5.139 4.470 -0.001 0.000 0.285 136 S C -1.595 173.032 174.600 0.045 0.000 1.163 136 S CA -0.452 57.783 58.200 0.059 0.000 1.025 136 S CB 0.747 63.952 63.200 0.008 0.000 1.030 136 S HN 0.931 nan 8.310 nan 0.000 0.486 137 V N 5.060 125.014 119.914 0.067 0.000 2.525 137 V HA 0.422 4.541 4.120 -0.001 0.000 0.299 137 V C -0.301 175.781 176.094 -0.020 0.000 1.034 137 V CA -0.840 61.496 62.300 0.060 0.000 0.863 137 V CB 1.819 33.726 31.823 0.139 0.000 0.999 137 V HN 0.878 nan 8.190 nan 0.000 0.423 138 E N 3.139 123.280 120.200 -0.099 0.000 2.299 138 E HA 0.328 4.677 4.350 -0.001 0.000 0.272 138 E C 0.862 177.273 176.600 -0.314 0.000 1.043 138 E CA -0.015 56.239 56.400 -0.245 0.000 0.895 138 E CB 1.048 30.635 29.700 -0.189 0.000 1.011 138 E HN 0.893 nan 8.360 nan 0.000 0.432 139 G N 3.297 111.661 108.800 -0.727 0.000 2.568 139 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.231 139 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.231 139 G C -0.197 174.428 174.900 -0.457 0.000 1.261 139 G CA -0.187 44.390 45.100 -0.871 0.000 0.855 139 G HN 0.316 nan 8.290 nan 0.000 0.576 140 K N 0.519 120.852 120.400 -0.110 0.000 2.211 140 K HA 0.393 4.712 4.320 -0.001 0.000 0.275 140 K C 0.271 176.906 176.600 0.058 0.000 1.024 140 K CA -0.258 56.013 56.287 -0.026 0.000 0.887 140 K CB 1.228 33.740 32.500 0.020 0.000 1.084 140 K HN 0.297 nan 8.250 nan 0.000 0.463 141 L N 3.915 125.152 121.223 0.023 0.000 2.326 141 L HA 0.394 4.733 4.340 -0.001 0.000 0.278 141 L C -0.111 176.781 176.870 0.036 0.000 1.092 141 L CA -0.277 54.594 54.840 0.051 0.000 0.810 141 L CB 0.842 42.915 42.059 0.022 0.000 1.153 141 L HN 0.838 nan 8.230 nan 0.000 0.439 142 D N -0.011 120.413 120.400 0.039 0.000 2.768 142 D HA 0.103 4.742 4.640 -0.001 0.000 0.327 142 D C 0.369 176.686 176.300 0.029 0.000 1.302 142 D CA -0.635 53.383 54.000 0.030 0.000 0.897 142 D CB 0.633 41.452 40.800 0.031 0.000 1.420 142 D HN 0.194 nan 8.370 nan 0.000 0.494 143 E N -0.239 119.977 120.200 0.028 0.000 2.114 143 E HA -0.205 4.144 4.350 -0.001 0.000 0.199 143 E C 1.289 177.912 176.600 0.039 0.000 1.008 143 E CA 1.467 57.886 56.400 0.031 0.000 0.810 143 E CB -0.065 29.653 29.700 0.029 0.000 0.739 143 E HN 0.364 nan 8.360 nan 0.000 0.456 144 K N -0.000 120.421 120.400 0.034 0.000 2.305 144 K HA 0.081 4.401 4.320 -0.001 0.000 0.199 144 K C 0.224 176.823 176.600 -0.002 0.000 1.047 144 K CA 0.261 56.568 56.287 0.034 0.000 0.976 144 K CB 0.422 32.938 32.500 0.027 0.000 0.765 144 K HN 0.005 nan 8.250 nan 0.000 0.474 145 N N 0.091 118.792 118.700 0.001 0.000 2.617 145 N HA 0.054 4.793 4.740 -0.001 0.000 0.263 145 N C -0.543 174.976 175.510 0.014 0.000 1.074 145 N CA 0.041 53.073 53.050 -0.029 0.000 0.841 145 N CB 1.941 40.416 38.487 -0.019 0.000 1.221 145 N HN 0.061 nan 8.380 nan 0.000 0.529 146 T N -1.825 112.736 114.554 0.012 0.000 3.043 146 T HA 0.313 4.662 4.350 -0.001 0.000 0.272 146 T C 0.334 175.060 174.700 0.043 0.000 0.990 146 T CA 0.042 62.164 62.100 0.037 0.000 0.897 146 T CB -0.061 68.835 68.868 0.047 0.000 1.111 146 T HN 0.189 nan 8.240 nan 0.000 0.529 147 I N 2.478 123.070 120.570 0.037 0.000 2.377 147 I HA 0.501 4.670 4.170 -0.001 0.000 0.293 147 I C -2.666 173.508 176.117 0.095 0.000 0.987 147 I CA -2.884 58.445 61.300 0.047 0.000 1.185 147 I CB 1.362 39.395 38.000 0.055 0.000 1.341 147 I HN -0.145 nan 8.210 nan 0.000 0.455 148 P HA 0.157 nan 4.420 nan 0.000 0.266 148 P C -1.304 175.993 177.300 -0.005 0.000 1.195 148 P CA 0.192 63.297 63.100 0.007 0.000 0.768 148 P CB 0.160 31.829 31.700 -0.051 0.000 0.838 149 H N -2.102 116.804 119.070 -0.274 0.000 3.112 149 H HA 0.681 5.237 4.556 -0.001 0.000 0.347 149 H C -1.449 173.576 175.328 -0.505 0.000 1.188 149 H CA -0.895 54.908 56.048 -0.407 0.000 1.240 149 H CB 0.621 30.091 29.762 -0.487 0.000 1.920 149 H HN 0.107 nan 8.280 nan 0.000 0.535 150 T N 2.863 117.113 114.554 -0.506 0.000 2.881 150 T HA 0.323 4.672 4.350 -0.001 0.000 0.290 150 T C -1.077 173.359 174.700 -0.439 0.000 1.000 150 T CA -0.687 61.123 62.100 -0.483 0.000 0.978 150 T CB 0.526 69.248 68.868 -0.243 0.000 0.997 150 T HN 0.360 nan 8.240 nan 0.000 0.443 151 F N 3.209 123.092 119.950 -0.112 0.000 2.413 151 F HA 0.403 4.929 4.527 -0.002 0.000 0.359 151 F C 0.366 176.182 175.800 0.026 0.000 1.122 151 F CA -1.056 56.908 58.000 -0.060 0.000 1.160 151 F CB 0.136 39.027 39.000 -0.182 0.000 1.146 151 F HN 0.205 nan 8.300 nan 0.000 0.514 152 L N 4.163 125.516 121.223 0.217 0.000 2.295 152 L HA 0.347 4.686 4.340 -0.001 0.000 0.285 152 L C -0.066 176.947 176.870 0.238 0.000 1.035 152 L CA -0.514 54.437 54.840 0.185 0.000 0.806 152 L CB 1.346 43.489 42.059 0.140 0.000 1.214 152 L HN 0.610 nan 8.230 nan 0.000 0.426 153 H N 5.104 124.215 119.070 0.068 0.000 2.551 153 H HA 0.494 5.050 4.556 -0.001 0.000 0.321 153 H C -1.247 174.059 175.328 -0.036 0.000 1.028 153 H CA -0.791 55.201 56.048 -0.093 0.000 1.215 153 H CB 1.103 30.801 29.762 -0.107 0.000 1.414 153 H HN 0.453 nan 8.280 nan 0.000 0.480 154 L N 6.700 127.851 121.223 -0.121 0.000 2.334 154 L HA 0.485 4.825 4.340 -0.001 0.000 0.276 154 L C -0.457 176.393 176.870 -0.032 0.000 1.014 154 L CA -0.904 53.920 54.840 -0.028 0.000 0.815 154 L CB 2.211 44.302 42.059 0.053 0.000 1.268 154 L HN 0.570 nan 8.230 nan 0.000 0.428 155 I N 1.996 122.624 120.570 0.098 0.000 2.545 155 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 155 I C 0.020 176.219 176.117 0.137 0.000 1.040 155 I CA -0.706 60.663 61.300 0.115 0.000 1.068 155 I CB 2.240 40.193 38.000 -0.078 0.000 1.251 155 I HN 0.586 nan 8.210 nan 0.000 0.424 156 R N 5.539 126.010 120.500 -0.048 0.000 2.502 156 R HA 0.081 4.420 4.340 -0.001 0.000 0.292 156 R C -0.013 176.108 176.300 -0.298 0.000 0.998 156 R CA 0.199 55.957 56.100 -0.570 0.000 1.056 156 R CB 0.488 30.413 30.300 -0.624 0.000 0.939 156 R HN 0.557 nan 8.270 nan 0.000 0.411 157 K N 0.000 120.219 120.400 -0.301 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 157 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543